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

• ChemBase编号: 649490
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc2c([nH]1)cc(cc2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC1CCc2c(C1)c(nn2CC)C(=O)O
• InChI: InChI=1S/C19H23N5O3/c1-3-24-16-7-4-11(8-13(16)18(23-24)19(25)26)20-10-17-21-14-6-5-12(27-2)9-15(14)22-17/h5-6,9,11,20H,3-4,7-8,10H2,1-2H3,(H,21,22)(H,25,26)
• InChIKey: IWWOKMUHCZLULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{[(6-methoxy-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-{[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-{[(6-methoxy-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: 2.9427292
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5927493
• LogD (pH = 7.4): -0.6229443
• Log P: -0.58941025
• 摩尔折射率: 111.5228 cm^3
• 极化性: 39.355766 Å^3
• 极化表面积: 105.06 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: 6
• 质子供体: 3
• Log P: 2.0
• LOG S: -3.6
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 6