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

• ChemBase编号: 505923
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc3c(n(cn3)C)nc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C18H20N6O3/c1-22-11-20-15-7-12(9-19-17(15)22)18(27)23-5-2-6-24-14(10-23)8-13(21-24)3-4-16(25)26/h7-9,11H,2-6,10H2,1H3,(H,25,26)
• InChIKey: NGGUAALJKOVHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-{5-[(3-methyl-3H-imidazo[4,5-b]pyridin-6-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: 3.9177113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7620369
• LogD (pH = 7.4): -3.3676703
• Log P: -0.33509701
• 摩尔折射率: 108.3074 cm^3
• 极化性: 36.827263 Å^3
• 极化表面积: 106.14 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: -0.72
• LOG S: -2.58
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4