(1s,4s)-4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-amido]cyclohexane-1-carboxylic acid

• ChemBase编号: 839270
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N[C@@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@@H]1CC[C@@H](CC1)C(=O)O)CC(C)C
• InChI: InChI=1S/C17H27N3O3/c1-4-20-15(10-14(19-20)9-11(2)3)16(21)18-13-7-5-12(6-8-13)17(22)23/h10-13H,4-9H2,1-3H3,(H,18,21)(H,22,23)/t12-,13+
• InChIKey: LWRUCBQIXMSZEY-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.746565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.57389206
• LogD (pH = 7.4): -0.95271695
• Log P: 2.2350218
• 摩尔折射率: 99.1847 cm^3
• 极化性: 33.576183 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: 1.8
• LOG S: -3.08
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6