N-[(6-chloropyridin-3-yl)methyl]-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 471239
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: C(=O)(N(Cc1cnc(Cl)cc1)C)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: Clc1ccc(cn1)CN(C(=O)c1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C18H17ClN4O/c1-22(12-15-6-7-17(19)20-11-15)18(24)16-5-2-4-14(10-16)13-23-9-3-8-21-23/h2-11H,12-13H2,1H3
• InChIKey: WZTMWHACXFNKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.754462
• LogD (pH = 7.4): 2.7545922
• Log P: 2.7545938
• 摩尔折射率: 106.7676 cm^3
• 极化性: 35.630238 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: 0.95
• LOG S: -2.5
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5