N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 403572
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(C(=O)c1cc(nn1C)CC(C)C)C
• InChI: InChI=1S/C18H32N4O2/c1-14(2)10-16-11-17(21(4)19-16)18(23)20(3)12-15-6-7-22(13-15)8-9-24-5/h11,14-15H,6-10,12-13H2,1-5H3
• InChIKey: DRARMCJPZZOIKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.950739
• LogD (pH = 7.4): -0.33109894
• Log P: 1.2200127
• 摩尔折射率: 108.6915 cm^3
• 极化性: 37.09166 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.16
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8