N-methyl-1-(naphthalen-1-ylmethyl)-N-(pyrazin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 414427
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)Cc1cnccn1
• InChI: InChI=1S/C20H18N6O/c1-25(13-17-11-21-9-10-22-17)20(27)19-14-26(24-23-19)12-16-7-4-6-15-5-2-3-8-18(15)16/h2-11,14H,12-13H2,1H3
• InChIKey: MCGYLMCTTWWSHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(naphthalen-1-ylmethyl)-N-(pyrazin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(naphthalen-1-ylmethyl)-N-(pyrazin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(1-naphthylmethyl)-N-(2-pyrazinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7886199
• LogD (pH = 7.4): 1.7886227
• Log P: 1.7886229
• 摩尔折射率: 112.6576 cm^3
• 极化性: 39.43794 Å^3
• 极化表面积: 76.8 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: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -3.07
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5