N-methyl-N-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 354499
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(Cc1nc2c([nH]1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1nnn(c1)CCN1CCNCC1)C
• InChI: InChI=1S/C19H26N8O/c1-14-3-4-15-16(11-14)22-18(21-15)13-25(2)19(28)17-12-27(24-23-17)10-9-26-7-5-20-6-8-26/h3-4,11-12,20H,5-10,13H2,1-2H3,(H,21,22)
• InChIKey: UYRJKHQLMOXBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-3H-1,3-benzodiazol-2-yl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.683498
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5490355
• LogD (pH = 7.4): -1.0430706
• Log P: 0.7841081
• 摩尔折射率: 118.484 cm^3
• 极化性: 41.74945 Å^3
• 极化表面积: 94.97 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: 6
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.95
• 极化表面积: 94.97 Å^2
• 可自由旋转的化学键: 6