5-[(2-acetamidoethyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 712648
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCNC(=O)C)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCNC(=O)C)C(=O)O
• InChI: InChI=1S/C15H24N4O3/c1-3-8-19-13-5-4-11(17-7-6-16-10(2)20)9-12(13)14(18-19)15(21)22/h11,17H,3-9H2,1-2H3,(H,16,20)(H,21,22)
• InChIKey: XDKXBJPKMYTIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-acetamidoethyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[(2-acetamidoethyl)amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-{[2-(acetylamino)ethyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0425153
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9716582
• LogD (pH = 7.4): -1.9750178
• Log P: -1.9709276
• 摩尔折射率: 94.1271 cm^3
• 极化性: 31.555914 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.14
• LOG S: -2.64
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 7