N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 728331
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: COCC(N(C(=O)c1cccc(c1)Cn1cccn1)C)c1ccccn1
• InChI: InChI=1S/C20H22N4O2/c1-23(19(15-26-2)18-9-3-4-10-21-18)20(25)17-8-5-7-16(13-17)14-24-12-6-11-22-24/h3-13,19H,14-15H2,1-2H3
• InChIKey: VNFBWJSERHAVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1643555
• LogD (pH = 7.4): 2.1766655
• Log P: 2.1768248
• 摩尔折射率: 111.1681 cm^3
• 极化性: 38.07073 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.41
• LOG S: -0.81
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7