N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 683974
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(Cc1nc2c([nH]1)cc(c(c2)C)C)C
• Canonical SMILES: CN(C(=O)Cn1nnnc1CN1CCCC1)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C19H26N8O/c1-13-8-15-16(9-14(13)2)21-17(20-15)10-25(3)19(28)12-27-18(22-23-24-27)11-26-6-4-5-7-26/h8-9H,4-7,10-12H2,1-3H3,(H,20,21)
• InChIKey: AWNPUBXAJHKSJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methyl-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.949408
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26969567
• LogD (pH = 7.4): 0.95822024
• Log P: 1.0022057
• 摩尔折射率: 119.578 cm^3
• 极化性: 41.405197 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.79
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6