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

• ChemBase编号: 620841
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nn(c2c1cccc2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1nn(c2c1cccc2)CC)C(=O)O
• InChI: InChI=1S/C20H25N5O2/c1-3-24-17-8-6-5-7-14(17)16(22-24)12-21-13-9-10-18-15(11-13)19(20(26)27)23-25(18)4-2/h5-8,13,21H,3-4,9-12H2,1-2H3,(H,26,27)
• InChIKey: XPIWHDNWMFEZMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0498054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09347995
• LogD (pH = 7.4): 0.08103245
• Log P: 0.09396782
• 摩尔折射率: 126.2796 cm^3
• 极化性: 40.428726 Å^3
• 极化表面积: 84.97 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: 2.36
• LOG S: -3.9
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6