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

• ChemBase编号: 363630
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)c(nc[nH]1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C15H19N5O3/c1-10-14(17-9-16-10)15(23)19-5-2-6-20-12(8-19)7-11(18-20)3-4-13(21)22/h7,9H,2-6,8H2,1H3,(H,16,17)(H,21,22)
• InChIKey: GVUQVLQHVJIJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-methyl-1H-imidazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(5-methyl-3H-imidazole-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(4-methyl-1H-imidazol-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: 3.9390721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3275506
• LogD (pH = 7.4): -3.9158943
• Log P: -2.0450075
• 摩尔折射率: 94.1283 cm^3
• 极化性: 30.925499 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: -1.97
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4