(1r,4r)-4-({[3-(1H-pyrazol-1-ylmethyl)phenyl]formamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 647768
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(nccc1)Cc1cc(C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)ccc1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H23N3O3/c23-18(20-12-14-5-7-16(8-6-14)19(24)25)17-4-1-3-15(11-17)13-22-10-2-9-21-22/h1-4,9-11,14,16H,5-8,12-13H2,(H,20,23)(H,24,25)/t14-,16-
• InChIKey: YKSNPUXNRLTJIV-KOMQPUFPSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({[3-(1H-pyrazol-1-ylmethyl)phenyl]formamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-({[3-(pyrazol-1-ylmethyl)phenyl]formamido}methyl)cyclohexane-1-carboxylic acid
• 别名: trans-4-({[3-(1H-pyrazol-1-ylmethyl)benzoyl]amino}methyl)cyclohexanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1239505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1430148
• LogD (pH = 7.4): -0.54874295
• Log P: 2.5369232
• 摩尔折射率: 105.534 cm^3
• 极化性: 35.85431 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: 1.4
• LOG S: -2.88
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6