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

• ChemBase编号: 717628
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc2c([nH]1)ccc(c2)C)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1nc2c([nH]1)ccc(c2)C)C)C(=O)O
• InChI: InChI=1S/C20H25N5O2/c1-4-25-17-8-6-13(10-14(17)19(23-25)20(26)27)24(3)11-18-21-15-7-5-12(2)9-16(15)22-18/h5,7,9,13H,4,6,8,10-11H2,1-3H3,(H,21,22)(H,26,27)
• InChIKey: RFOXRYZNQIGTOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8772817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2122965
• LogD (pH = 7.4): 0.15923463
• Log P: 0.21409889
• 摩尔折射率: 115.3955 cm^3
• 极化性: 40.435238 Å^3
• 极化表面积: 87.04 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: 2.74
• LOG S: -4.22
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5