(1s,4s)-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-amido]cyclohexane-1-carboxylic acid

• ChemBase编号: 338662
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N[C@@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N[C@@H]1CC[C@@H](CC1)C(=O)O)C
• InChI: InChI=1S/C15H23N3O3/c1-9(2)12-8-13(18(3)17-12)14(19)16-11-6-4-10(5-7-11)15(20)21/h8-11H,4-7H2,1-3H3,(H,16,19)(H,20,21)/t10-,11+
• InChIKey: RGZXGRJXGVNVHV-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-amido]cyclohexane-1-carboxylic acid
• IUPAC传统名: (1s,4s)-4-(5-isopropyl-2-methylpyrazole-3-amido)cyclohexane-1-carboxylic acid
• 别名: cis-4-{[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}cyclohexanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7448566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.027466167
• LogD (pH = 7.4): -1.4985762
• Log P: 1.7923307
• 摩尔折射率: 89.861 cm^3
• 极化性: 29.911938 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.96
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4