1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylamino)ethan-1-one

• ChemBase编号: 490511
• 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)CNC)CCC1)C
• Canonical SMILES: CNCC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C15H23N7O/c1-16-8-14(23)22-6-3-4-12(9-22)15-19-18-13(20(15)2)10-21-7-5-17-11-21/h5,7,11-12,16H,3-4,6,8-10H2,1-2H3
• InChIKey: ILYLITPTXROIAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylamino)ethanone
• 别名: (2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9795823
• LogD (pH = 7.4): -2.9633517
• Log P: -1.4782113
• 摩尔折射率: 88.3353 cm^3
• 极化性: 32.96484 Å^3
• 极化表面积: 80.87 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: 1
• Log P: -1.1
• LOG S: -1.89
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5