2-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)-2-[4-(hydroxymethyl)phenyl]acetic acid

• ChemBase编号: 498335
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(C(=O)O)c1ccc(cc1)CO)C
• Canonical SMILES: OCc1ccc(cc1)C(N(Cc1n[nH]c2c1CCCCC2)C)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-22(11-17-15-5-3-2-4-6-16(15)20-21-17)18(19(24)25)14-9-7-13(12-23)8-10-14/h7-10,18,23H,2-6,11-12H2,1H3,(H,20,21)(H,24,25)
• InChIKey: LPVNERBZWPJJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)-2-[4-(hydroxymethyl)phenyl]acetic acid
• IUPAC传统名: ({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)[4-(hydroxymethyl)phenyl]acetic acid
• 别名: [(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino][4-(hydroxymethyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.017305
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5514233
• LogD (pH = 7.4): -0.5069103
• Log P: 0.61609405
• 摩尔折射率: 97.139 cm^3
• 极化性: 36.909584 Å^3
• 极化表面积: 89.45 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: 3
• Log P: 3.12
• LOG S: -6.44
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 6