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

• ChemBase编号: 680016
• 分子式: C14H23N7
• 平均质量: 289.37932
• 单一同位素质量: 289.20149377
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(CCC1)CCN)C
• Canonical SMILES: NCCN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C14H23N7/c1-19-13(10-21-8-5-16-11-21)17-18-14(19)12-3-2-6-20(9-12)7-4-15/h5,8,11-12H,2-4,6-7,9-10,15H2,1H3
• InChIKey: ORLSARPEBBQNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-amine
• IUPAC传统名: 2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}ethanamine
• 别名: (2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.38174
• LogD (pH = 7.4): -3.08456
• Log P: -1.01054
• 摩尔折射率: 83.8796 cm^3
• 极化性: 31.335365 Å^3
• 极化表面积: 77.79 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: -0.68
• LOG S: -1.03
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 5