1-{[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]methyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 609452
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCC1(C(=O)O)CCCC1
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NCC1(CCCC1)C(=O)O
• InChI: InChI=1S/C15H23N3O3/c1-3-8-18-9-12(11(2)17-18)13(19)16-10-15(14(20)21)6-4-5-7-15/h9H,3-8,10H2,1-2H3,(H,16,19)(H,20,21)
• InChIKey: JEIBNCNIBRVOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]methyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-{[(3-methyl-1-propylpyrazol-4-yl)formamido]methyl}cyclopentane-1-carboxylic acid
• 别名: 1-({[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]amino}methyl)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.905781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11601324
• LogD (pH = 7.4): -1.4899817
• Log P: 1.6293573
• 摩尔折射率: 90.0599 cm^3
• 极化性: 29.911072 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: 1.69
• LOG S: -2.78
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6