methyl 5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 655535
• 分子式: C13H15N5O3S
• 平均质量: 321.3549
• 单一同位素质量: 321.08956037
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CCC2)c(nns1)C
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1snnc1C
• InChI: InChI=1S/C13H15N5O3S/c1-8-11(22-16-14-8)12(19)17-4-3-5-18-9(7-17)6-10(15-18)13(20)21-2/h6H,3-5,7H2,1-2H3
• InChIKey: FQHYTOFFPCNNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27388144
• LogD (pH = 7.4): 0.27388182
• Log P: 0.27388182
• 摩尔折射率: 91.5466 cm^3
• 极化性: 29.54315 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.08
• LOG S: -2.78
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 3