3-[5-(1-methyl-1H-indole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase编号: 339703
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)cn(c2c1cccc2)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H22N4O3/c1-22-13-17(16-5-2-3-6-18(16)22)20(27)23-9-4-10-24-15(12-23)11-14(21-24)7-8-19(25)26/h2-3,5-6,11,13H,4,7-10,12H2,1H3,(H,25,26)
• InChIKey: RNMCGROARLKSOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-methyl-1H-indole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(1-methylindole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(1-methyl-1H-indol-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

• Acid pKa: 3.8923013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10626557
• LogD (pH = 7.4): -1.7088536
• Log P: 1.5106783
• 摩尔折射率: 112.6877 cm^3
• 极化性: 39.203144 Å^3
• 极化表面积: 80.36 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.44
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4