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

• ChemBase编号: 447565
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NC[C@@H]2NCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)NC[C@H]1CCCN1
• InChI: InChI=1S/C15H20N6O/c1-11-18-19-20-21(11)10-12-4-6-13(7-5-12)15(22)17-9-14-3-2-8-16-14/h4-7,14,16H,2-3,8-10H2,1H3,(H,17,22)/t14-/m1/s1
• InChIKey: NBYRQGLUOIJGRU-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.009531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8597865
• LogD (pH = 7.4): -2.5241513
• Log P: 0.37572703
• 摩尔折射率: 96.4986 cm^3
• 极化性: 31.364428 Å^3
• 极化表面积: 84.73 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: 2
• Log P: -0.4
• LOG S: -2.36
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5