N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-3-(dimethylamino)pyrrolidine-1-carboxamide

• ChemBase编号: 645053
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)Nc1cc(nn1C1CCCC1)C)C
• InChI: InChI=1S/C16H27N5O/c1-12-10-15(21(18-12)13-6-4-5-7-13)17-16(22)20-9-8-14(11-20)19(2)3/h10,13-14H,4-9,11H2,1-3H3,(H,17,22)
• InChIKey: FEUNPDQGWGGVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-3-(dimethylamino)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2-cyclopentyl-5-methylpyrazol-3-yl)-3-(dimethylamino)pyrrolidine-1-carboxamide
• 别名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-3-(dimethylamino)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.200638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8009261
• LogD (pH = 7.4): -0.12956026
• Log P: 1.2948322
• 摩尔折射率: 99.1382 cm^3
• 极化性: 33.324802 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.39
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3