N-cyclohexyl-5-cyclopropyl-N-(2-hydroxy-2-phenylethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 836100
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N(CC(c2ccccc2)O)C2CCCCC2)n[nH]c(c1)C1CC1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)c1cc([nH]n1)C1CC1)C1CCCCC1
• InChI: InChI=1S/C21H27N3O2/c25-20(16-7-3-1-4-8-16)14-24(17-9-5-2-6-10-17)21(26)19-13-18(22-23-19)15-11-12-15/h1,3-4,7-8,13,15,17,20,25H,2,5-6,9-12,14H2,(H,22,23)
• InChIKey: GUQOPBINPWOSNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5-cyclopropyl-N-(2-hydroxy-2-phenylethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-cyclohexyl-5-cyclopropyl-N-(2-hydroxy-2-phenylethyl)-1H-pyrazole-3-carboxamide
• 别名: N-cyclohexyl-5-cyclopropyl-N-(2-hydroxy-2-phenylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.231065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4780002
• LogD (pH = 7.4): 3.4773872
• Log P: 3.4780118
• 摩尔折射率: 102.1776 cm^3
• 极化性: 38.90727 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.05
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6