N-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2,3-dimethylbenzamide

• ChemBase编号: 638599
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(cn(nc1)C=C)CN1CC(CNC(=O)c2c(c(ccc2)C)C)CC1
• Canonical SMILES: C=Cn1ncc(c1)CN1CCC(C1)CNC(=O)c1cccc(c1C)C
• InChI: InChI=1S/C20H26N4O/c1-4-24-14-18(11-22-24)13-23-9-8-17(12-23)10-21-20(25)19-7-5-6-15(2)16(19)3/h4-7,11,14,17H,1,8-10,12-13H2,2-3H3,(H,21,25)
• InChIKey: MGVIIYYMJQAWKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2,3-dimethylbenzamide
• IUPAC传统名: N-({1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2,3-dimethylbenzamide
• 别名: 2,3-dimethyl-N-({1-[(1-vinyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.400644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1395473
• LogD (pH = 7.4): 1.9131479
• Log P: 2.8158076
• 摩尔折射率: 112.893 cm^3
• 极化性: 38.45488 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.39
• LOG S: -3.71
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6