5-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 623719
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1n[nH]c2c1CCCCC2)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1n[nH]c2c1CCCCC2)C(=O)O
• InChI: InChI=1S/C19H27N5O2/c1-2-24-17-9-8-12(10-14(17)18(23-24)19(25)26)20-11-16-13-6-4-3-5-7-15(13)21-22-16/h12,20H,2-11H2,1H3,(H,21,22)(H,25,26)
• InChIKey: ITDUTNAYUKSPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0534961
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.25509414
• LogD (pH = 7.4): 0.23099433
• Log P: 0.2552509
• 摩尔折射率: 112.102 cm^3
• 极化性: 37.671494 Å^3
• 极化表面积: 95.83 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: 3
• Log P: 2.47
• LOG S: -3.92
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5