1-(cyclopropylmethyl)-5-(2-acetamidoacetyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 819657
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: c12c(nn(c1CCN(C2)C(=O)CNC(=O)C)CC1CC1)C(=O)O
• Canonical SMILES: CC(=O)NCC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C15H20N4O4/c1-9(20)16-6-13(21)18-5-4-12-11(8-18)14(15(22)23)17-19(12)7-10-2-3-10/h10H,2-8H2,1H3,(H,16,20)(H,22,23)
• InChIKey: CHJHKQIYESCPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(2-acetamidoacetyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(2-acetamidoacetyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(acetylamino)acetyl]-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.132188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.321927
• LogD (pH = 7.4): -4.4374046
• Log P: -0.9806876
• 摩尔折射率: 92.7025 cm^3
• 极化性: 30.74975 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.21
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5