5-{[2-(1H-imidazol-4-yl)ethyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 541310
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCc1nc[nH]c1)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCc1c[nH]cn1)C(=O)O)C
• InChI: InChI=1S/C17H25N5O2/c1-11(2)9-22-15-4-3-12(7-14(15)16(21-22)17(23)24)19-6-5-13-8-18-10-20-13/h8,10-12,19H,3-7,9H2,1-2H3,(H,18,20)(H,23,24)
• InChIKey: DJWPXGSJFVUDIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0500643
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3300366
• LogD (pH = 7.4): -0.7255949
• Log P: -0.70998776
• 摩尔折射率: 102.9497 cm^3
• 极化性: 34.808067 Å^3
• 极化表面积: 95.83 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: 0.68
• LOG S: -2.2
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7