N-{2-[cyclopentyl(methyl)amino]ethyl}-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 474610
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(c(n(nc1)CCC)C)C(=O)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(CCN(C1CCCC1)C)C
• InChI: InChI=1S/C17H30N4O/c1-5-10-21-14(2)16(13-18-21)17(22)20(4)12-11-19(3)15-8-6-7-9-15/h13,15H,5-12H2,1-4H3
• InChIKey: LFVNIBYPOMNNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,5-dimethyl-1-propylpyrazole-4-carboxamide
• 别名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,5-dimethyl-1-propyl-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): -1.1992981
• LogD (pH = 7.4): 0.17681791
• Log P: 2.1513364
• 摩尔折射率: 102.6878 cm^3
• 极化性: 34.55236 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.98
• LOG S: -3.13
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7