N-cyclohexyl-3-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]propanamide

• ChemBase编号: 542223
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C17H28N4O2/c1-3-7-14-12-15(21(2)20-14)17(23)18-11-10-16(22)19-13-8-5-4-6-9-13/h12-13H,3-11H2,1-2H3,(H,18,23)(H,19,22)
• InChIKey: LWUFIRBNRTXEJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]propanamide
• IUPAC传统名: N-cyclohexyl-3-[(2-methyl-5-propylpyrazol-3-yl)formamido]propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.386273
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6028051
• LogD (pH = 7.4): 1.6028968
• Log P: 1.6028981
• 摩尔折射率: 101.1505 cm^3
• 极化性: 34.254513 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.59
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7