N-methyl-3-(1H-pyrazol-1-ylmethyl)-N-(quinolin-4-ylmethyl)benzamide

• ChemBase编号: 754609
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: C(=O)(N(Cc1c2c(ncc1)cccc2)C)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)Cn1cccn1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C22H20N4O/c1-25(16-19-10-12-23-21-9-3-2-8-20(19)21)22(27)18-7-4-6-17(14-18)15-26-13-5-11-24-26/h2-14H,15-16H2,1H3
• InChIKey: SWZAGOSRKQXNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1H-pyrazol-1-ylmethyl)-N-(quinolin-4-ylmethyl)benzamide
• IUPAC传统名: N-methyl-3-(pyrazol-1-ylmethyl)-N-(quinolin-4-ylmethyl)benzamide
• 别名: N-methyl-3-(1H-pyrazol-1-ylmethyl)-N-(quinolin-4-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.273975
• LogD (pH = 7.4): 3.3052838
• Log P: 3.305699
• 摩尔折射率: 116.9797 cm^3
• 极化性: 41.240784 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.99
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5