N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methoxycyclohexane-1-carboxamide

• ChemBase编号: 692971
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)C1CCC(CC1)OC)C
• Canonical SMILES: COC1CCC(CC1)C(=O)NC(c1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C17H29N3O2/c1-6-20-13(4)16(12(3)19-20)11(2)18-17(21)14-7-9-15(22-5)10-8-14/h11,14-15H,6-10H2,1-5H3,(H,18,21)
• InChIKey: XOVDPWVLABDMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methoxycyclohexane-1-carboxamide
• IUPAC传统名: N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methoxycyclohexane-1-carboxamide
• 别名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methoxycyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.527418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8180761
• LogD (pH = 7.4): 1.819922
• Log P: 1.8199456
• 摩尔折射率: 99.4101 cm^3
• 极化性: 33.849987 Å^3
• 极化表面积: 56.15 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: 1.48
• LOG S: -2.71
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5