N-methyl-N-[(3-methylpyridin-4-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 516413
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N(Cc2c(cncc2)C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)Cn1cnnn1)Cc1ccncc1C
• InChI: InChI=1S/C17H18N6O/c1-13-9-18-8-7-16(13)11-22(2)17(24)15-5-3-14(4-6-15)10-23-12-19-20-21-23/h3-9,12H,10-11H2,1-2H3
• InChIKey: ASDRGEWNSRWHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.119805
• LogD (pH = 7.4): 1.3900429
• Log P: 1.3953993
• 摩尔折射率: 104.5159 cm^3
• 极化性: 33.728733 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: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -1.83
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5