3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 332947
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)N(C)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)N(C)C
• InChI: InChI=1S/C15H23N7O/c1-19(2)15(23)22-7-4-5-12(9-22)14-18-17-13(20(14)3)10-21-8-6-16-11-21/h6,8,11-12H,4-5,7,9-10H2,1-3H3
• InChIKey: DCUUWWYJBZNDOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3983264
• LogD (pH = 7.4): -0.93356466
• Log P: -0.87285525
• 摩尔折射率: 88.6711 cm^3
• 极化性: 32.587223 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.71
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 3