(1r,4r)-4-{[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 326767
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C16H25N3O3/c1-3-4-13-9-14(19(2)18-13)15(20)17-10-11-5-7-12(8-6-11)16(21)22/h9,11-12H,3-8,10H2,1-2H3,(H,17,20)(H,21,22)/t11-,12-
• InChIKey: XBAXARKONBDSCE-HAQNSBGRSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[(2-methyl-5-propylpyrazol-3-yl)formamido]methyl}cyclohexane-1-carboxylic acid
• 别名: trans-4-({[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)cyclohexanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0148993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5096774
• LogD (pH = 7.4): -1.1439189
• Log P: 2.008926
• 摩尔折射率: 94.6183 cm^3
• 极化性: 31.743593 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: 1.11
• LOG S: -2.39
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6