N-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 574582
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: c12c(nn(c1CCN(C(=O)C1Oc3c(OC1)cccc3)C2)CCc1c(ncs1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCc2c(C1)c(nn2CCc1scnc1C)C(=O)NC1CC1
• InChI: InChI=1S/C25H27N5O4S/c1-15-22(35-14-26-15)9-11-30-18-8-10-29(12-17(18)23(28-30)24(31)27-16-6-7-16)25(32)21-13-33-19-4-2-3-5-20(19)34-21/h2-5,14,16,21H,6-13H2,1H3,(H,27,31)
• InChIKey: ZELKNRHENRWCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 1.55
• LOG S: -5.86
• 极化表面积: 98.58 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.635147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5603799
• LogD (pH = 7.4): 1.5616974
• Log P: 1.5617167
• 摩尔折射率: 141.1507 cm^3
• 极化性: 49.261253 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6