1-({[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}methyl)cyclopentane-1-carboxylic acid

• ChemBase编号: 637758
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC1(C(=O)O)CCCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCC1(CCCC1)C(=O)O)C
• InChI: InChI=1S/C16H25N3O3/c1-11(2)8-12-9-13(19(3)18-12)14(20)17-10-16(15(21)22)6-4-5-7-16/h9,11H,4-8,10H2,1-3H3,(H,17,20)(H,21,22)
• InChIKey: AJWOAYPQPDQDLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}methyl)cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-({[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}methyl)cyclopentane-1-carboxylic acid
• 别名: 1-({[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9131043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59920955
• LogD (pH = 7.4): -1.0116436
• Log P: 2.1983252
• 摩尔折射率: 94.4413 cm^3
• 极化性: 31.74355 Å^3
• 极化表面积: 84.22 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.65
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6