3-cyclohexyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 360851
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)NC(c2n(ncc2)C)COC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H25N5O2/c1-22-15(8-9-19-22)14(11-24-2)20-17(23)13-10-18-21-16(13)12-6-4-3-5-7-12/h8-10,12,14H,3-7,11H2,1-2H3,(H,18,21)(H,20,23)
• InChIKey: IYRRTUJUKHBLLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.275681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6815256
• LogD (pH = 7.4): 1.6811682
• Log P: 1.6817445
• 摩尔折射率: 103.6214 cm^3
• 极化性: 34.623238 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 2.06
• LOG S: -3.38
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6