methyl 3-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 406923
• 分子式: C24H27N5O5S
• 平均质量: 497.56668
• 单一同位素质量: 497.17328999
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCc2c(c(cc(=O)n2CC1)OCCc1c(ncs1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2scnc2C)cc(=O)n2c1CCN(CC2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C24H27N5O5S/c1-14-19(35-13-25-14)7-11-34-18-12-20(30)29-10-9-28(8-6-17(29)21(18)24(32)33-2)23(31)22-15-4-3-5-16(15)26-27-22/h12-13H,3-11H2,1-2H3,(H,26,27)
• InChIKey: JLKWUFNTVNLJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-3-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 13.940688
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.998337
• LogD (pH = 7.4): 0.9995801
• Log P: 0.9995961
• 摩尔折射率: 132.5716 cm^3
• 极化性: 48.484486 Å^3
• 极化表面积: 117.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.64
• LOG S: -5.48
• 极化表面积: 119.41 Å^2
• 可自由旋转的化学键: 6