N-cyclohexyl-3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 434402
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(C(=O)N(Cc2cnccc2)C2CCCCC2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C23H26N4O2/c1-29-20-11-5-8-18(13-20)21-14-22(26-25-21)23(28)27(19-9-3-2-4-10-19)16-17-7-6-12-24-15-17/h5-8,11-15,19H,2-4,9-10,16H2,1H3,(H,25,26)
• InChIKey: MMBZVQQRTLJHKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-cyclohexyl-3-(3-methoxyphenyl)-N-(3-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.322852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6045668
• LogD (pH = 7.4): 3.6708596
• Log P: 3.676899
• 摩尔折射率: 113.192 cm^3
• 极化性: 44.305264 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 2.35
• LOG S: -2.75
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6