N-cyclohexyl-3-ethyl-4-methyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 380605
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N(Cc2ncccc2)C2CCCCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C19H26N4O/c1-3-17-14(2)18(22-21-17)19(24)23(16-10-5-4-6-11-16)13-15-9-7-8-12-20-15/h7-9,12,16H,3-6,10-11,13H2,1-2H3,(H,21,22)
• InChIKey: IMCVBNBXXQPPKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-ethyl-4-methyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-5-ethyl-4-methyl-N-(pyridin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-cyclohexyl-3-ethyl-4-methyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.669459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2105217
• LogD (pH = 7.4): 3.2280426
• Log P: 3.228294
• 摩尔折射率: 95.702 cm^3
• 极化性: 36.19757 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.1
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5