N,N-dimethyl-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 621934
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC(C1)N(C)C)C)C
• InChI: InChI=1S/C15H26N4O/c1-11(2)8-12-9-14(18(5)16-12)15(20)19-7-6-13(10-19)17(3)4/h9,11,13H,6-8,10H2,1-5H3
• InChIKey: NMFWTGHSBPNNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidin-3-amine
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9468274
• LogD (pH = 7.4): -0.27640328
• Log P: 1.1494396
• 摩尔折射率: 92.6644 cm^3
• 极化性: 30.87072 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4