4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 749082
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCC2CN(CC2)C)cc1
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C15H20N6O/c1-20-8-7-11(10-20)9-16-15(22)13-5-3-12(4-6-13)14-17-19-21(2)18-14/h3-6,11H,7-10H2,1-2H3,(H,16,22)
• InChIKey: CAMAFLZCJCGTCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.250371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9803799
• LogD (pH = 7.4): -0.3266582
• Log P: 1.2889885
• 摩尔折射率: 108.1806 cm^3
• 极化性: 32.10584 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.16
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4