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

• ChemBase编号: 447713
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Nc2ccccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncn1)Nc1ccccc1
• InChI: InChI=1S/C18H22N8O/c1-24-16(11-26-13-19-12-20-26)22-23-17(24)14-7-9-25(10-8-14)18(27)21-15-5-3-2-4-6-15/h2-6,12-14H,7-11H2,1H3,(H,21,27)
• InChIKey: JIFWNXDSRXNVRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.424592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4008902
• LogD (pH = 7.4): 0.40125895
• Log P: 0.40126404
• 摩尔折射率: 115.7128 cm^3
• 极化性: 37.590706 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.09
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 4