N-{2-[cyclopentyl(methyl)amino]ethyl}-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 536052
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N(CCN(C1CCCC1)C)C)C
• InChI: InChI=1S/C18H32N4O/c1-14(2)12-15-13-17(22(5)19-15)18(23)21(4)11-10-20(3)16-8-6-7-9-16/h13-14,16H,6-12H2,1-5H3
• InChIKey: SIZGGNVDMYRBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,2-dimethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-{2-[cyclopentyl(methyl)amino]ethyl}-3-isobutyl-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7947265
• LogD (pH = 7.4): 0.5814516
• Log P: 2.5559397
• 摩尔折射率: 106.511 cm^3
• 极化性: 36.393406 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: 1.7
• LOG S: -2.99
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7