N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 771649
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1(ncc(c1)C(=O)N[C@@H](CC1CCCCC1)CO)c1c(OC)cccc1
• Canonical SMILES: OC[C@@H](NC(=O)c1cnn(c1)c1ccccc1OC)CC1CCCCC1
• InChI: InChI=1S/C20H27N3O3/c1-26-19-10-6-5-9-18(19)23-13-16(12-21-23)20(25)22-17(14-24)11-15-7-3-2-4-8-15/h5-6,9-10,12-13,15,17,24H,2-4,7-8,11,14H2,1H3,(H,22,25)/t17-/m0/s1
• InChIKey: VRCBRGGWHIFWIV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-[(1S)-2-cyclohexyl-1-(hydroxymethyl)ethyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.375898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8262675
• LogD (pH = 7.4): 2.8262722
• Log P: 2.8262727
• 摩尔折射率: 101.2435 cm^3
• 极化性: 39.22901 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.98
• LOG S: -5.21
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7