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

• ChemBase编号: 834091
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C18H20N6O3/c1-12-8-19-17-15(9-20-24(17)10-12)18(27)22-5-2-6-23-14(11-22)7-13(21-23)3-4-16(25)26/h7-10H,2-6,11H2,1H3,(H,25,26)
• InChIKey: OJCLXLHHYFWLEJ-UHFFFAOYSA-N

名称和登记号

名称

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

• 摩尔折射率: 119.4613 cm^3
• 极化性: 36.162544 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
• Acid pKa: 3.7999666
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3257146
• LogD (pH = 7.4): -2.8832753
• Log P: 0.38138846

Provided by Chembridge

• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: -2.23
• LOG S: -1.29