3-cyclohexyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 571338
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COCC(N(C(=O)c1c[nH]nc1C1CCCCC1)C)c1ccccn1
• InChI: InChI=1S/C19H26N4O2/c1-23(17(13-25-2)16-10-6-7-11-20-16)19(24)15-12-21-22-18(15)14-8-4-3-5-9-14/h6-7,10-12,14,17H,3-5,8-9,13H2,1-2H3,(H,21,22)
• InChIKey: KHVWCACROCULDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.153101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5610914
• LogD (pH = 7.4): 2.5733128
• Log P: 2.573548
• 摩尔折射率: 97.1332 cm^3
• 极化性: 36.97176 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: 1.88
• LOG S: -2.0
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6