1-ethyl-5-{methyl[(3-phenyl-1H-pyrazol-4-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 687899
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(nn(c1CCC(C2)N(Cc1c(n[nH]c1)c1ccccc1)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1c[nH]nc1c1ccccc1)C)C(=O)O
• InChI: InChI=1S/C21H25N5O2/c1-3-26-18-10-9-16(11-17(18)20(24-26)21(27)28)25(2)13-15-12-22-23-19(15)14-7-5-4-6-8-14/h4-8,12,16H,3,9-11,13H2,1-2H3,(H,22,23)(H,27,28)
• InChIKey: UAADCOHBWUQPSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0016985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6695109
• LogD (pH = 7.4): 0.6679116
• Log P: 0.6702205
• 摩尔折射率: 120.5684 cm^3
• 极化性: 42.111794 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.34
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6