4-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 516526
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(cn(nc1)C)NC(=O)c1ccc(CN2CC(CC2)N(CC)CC)cc1
• Canonical SMILES: CCN(C1CCN(C1)Cc1ccc(cc1)C(=O)Nc1cnn(c1)C)CC
• InChI: InChI=1S/C20H29N5O/c1-4-25(5-2)19-10-11-24(15-19)13-16-6-8-17(9-7-16)20(26)22-18-12-21-23(3)14-18/h6-9,12,14,19H,4-5,10-11,13,15H2,1-3H3,(H,22,26)
• InChIKey: IWFWLMOWESDKGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 4-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-N-(1-methylpyrazol-4-yl)benzamide
• 别名: 4-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.463449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5472286
• LogD (pH = 7.4): -0.48121125
• Log P: 2.1148498
• 摩尔折射率: 119.1205 cm^3
• 极化性: 40.403053 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.84
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7