3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-N-(pyridin-2-yl)benzamide

• ChemBase编号: 617783
• 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(Cc1cc(C(=O)Nc2ncccc2)ccc1)C)C1CC1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)Cc1cccc(c1)C(=O)Nc1ccccn1
• InChI: InChI=1S/C21H23N5O/c1-26(14-18-12-19(25-24-18)16-8-9-16)13-15-5-4-6-17(11-15)21(27)23-20-7-2-3-10-22-20/h2-7,10-12,16H,8-9,13-14H2,1H3,(H,24,25)(H,22,23,27)
• InChIKey: WZHOPDHGTCCWKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-N-(pyridin-2-yl)benzamide
• IUPAC传统名: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-N-(pyridin-2-yl)benzamide
• 别名: 3-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}-N-pyridin-2-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.81639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.118819
• LogD (pH = 7.4): 3.0703297
• Log P: 3.1167722
• 摩尔折射率: 108.4117 cm^3
• 极化性: 40.20411 Å^3
• 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

Provided by Chembridge

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