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

• ChemBase编号: 452374
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(c(c[nH]n1)CN(Cc1n[nH]c2c1CCCCC2)C)C(=O)O
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C15H21N5O2/c1-20(8-10-7-16-19-14(10)15(21)22)9-13-11-5-3-2-4-6-12(11)17-18-13/h7H,2-6,8-9H2,1H3,(H,16,19)(H,17,18)(H,21,22)
• InChIKey: JPTQUGVHMFMUNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9027584
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6456411
• LogD (pH = 7.4): -1.2437994
• Log P: -0.62497264
• 摩尔折射率: 85.0648 cm^3
• 极化性: 31.27983 Å^3
• 极化表面积: 97.9 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: 1.77
• LOG S: -2.92
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5