3-(5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

• ChemBase编号: 606319
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C19H22N6O3/c1-12-8-17-20-16(9-13(2)25(17)21-12)19(28)23-6-3-7-24-15(11-23)10-14(22-24)4-5-18(26)27/h8-10H,3-7,11H2,1-2H3,(H,26,27)
• InChIKey: HLAOXBMQNSSHMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-{5-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8119428
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1208527
• LogD (pH = 7.4): -2.6791096
• Log P: 0.4465504
• 摩尔折射率: 123.7893 cm^3
• 极化性: 37.91327 Å^3
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.79
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 4