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

• ChemBase编号: 517974
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CN(C1CCCC1)CCN(C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C17H30N4O/c1-13(2)15-12-16(21(5)18-15)17(22)20(4)11-10-19(3)14-8-6-7-9-14/h12-14H,6-11H2,1-5H3
• InChIKey: FSTYSASRTHZYND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[cyclopentyl(methyl)amino]ethyl}-5-isopropyl-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-{2-[cyclopentyl(methyl)amino]ethyl}-3-isopropyl-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): -0.9833172
• LogD (pH = 7.4): 0.39285025
• Log P: 2.3673382
• 摩尔折射率: 101.9359 cm^3
• 极化性: 34.551666 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.43
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6