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

• ChemBase编号: 647688
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2ccc(cc2)CCN)CCC1)C
• Canonical SMILES: NCCc1ccc(cc1)CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C21H29N7/c1-26-20(15-28-12-10-23-16-28)24-25-21(26)19-3-2-11-27(14-19)13-18-6-4-17(5-7-18)8-9-22/h4-7,10,12,16,19H,2-3,8-9,11,13-15,22H2,1H3
• InChIKey: QIHJUAIATSDMEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.816795
• LogD (pH = 7.4): -3.059044
• Log P: 0.9253466
• 摩尔折射率: 113.7708 cm^3
• 极化性: 42.685577 Å^3
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.57
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 7