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

• ChemBase编号: 758495
• 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)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N(C1CCCCC1)Cc1ccccn1)C
• InChI: InChI=1S/C19H26N4O/c1-3-22-14-18(15(2)21-22)19(24)23(17-10-5-4-6-11-17)13-16-9-7-8-12-20-16/h7-9,12,14,17H,3-6,10-11,13H2,1-2H3
• InChIKey: HMPDTPRWDVPCKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5570242
• LogD (pH = 7.4): 2.5745907
• Log P: 2.5748196
• 摩尔折射率: 106.121 cm^3
• 极化性: 36.19249 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.14
• LOG S: -2.11
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5