N-cyclohexyl-1-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 533032
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(C(=O)N(Cc2ncccc2)C2CCCCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C23H26N4O2/c1-29-22-13-6-5-12-21(22)27-16-18(15-25-27)23(28)26(20-10-3-2-4-11-20)17-19-9-7-8-14-24-19/h5-9,12-16,20H,2-4,10-11,17H2,1H3
• InChIKey: GYCGBARACVJWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-1-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
• 别名: N-cyclohexyl-1-(2-methoxyphenyl)-N-(2-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5692625
• LogD (pH = 7.4): 3.5867014
• Log P: 3.5869286
• 摩尔折射率: 112.7024 cm^3
• 极化性: 43.620735 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 3.45
• LOG S: -3.69
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6