4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-N-(pyridin-3-yl)benzamide

• ChemBase编号: 593968
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1([nH]nc(c1)CN(Cc1ccc(C(=O)Nc2cnccc2)cc1)C)C1CC1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)Cc1ccc(cc1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C21H23N5O/c1-26(14-19-11-20(25-24-19)16-8-9-16)13-15-4-6-17(7-5-15)21(27)23-18-3-2-10-22-12-18/h2-7,10-12,16H,8-9,13-14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: UTVUSHNHVIZTOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-N-(pyridin-3-yl)benzamide
• 别名: 4-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}-N-pyridin-3-ylbenzamide

理论计算性质

JChem

• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.513888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1990066
• LogD (pH = 7.4): 2.4294019
• Log P: 2.5223145
• 摩尔折射率: 108.0982 cm^3
• 极化性: 40.20152 Å^3

Provided by Chembridge

• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.88