1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 565759
• 分子式: C18H27N9
• 平均质量: 369.46728
• 单一同位素质量: 369.23894191
• SMILES: n1(c(nnc1C1CCN(Cc2nc(nn2C)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1nc(n(n1)C)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H27N9/c1-13-20-16(25(4)23-13)11-26-8-5-15(6-9-26)18-22-21-17(24(18)3)12-27-10-7-19-14(27)2/h7,10,15H,5-6,8-9,11-12H2,1-4H3
• InChIKey: KNKBEYPLDXRDSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-[(dimethyl-1,2,4-triazol-3-yl)methyl]-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4090793
• LogD (pH = 7.4): -0.41603595
• Log P: -0.11255762
• 摩尔折射率: 117.166 cm^3
• 极化性: 38.795616 Å^3
• 极化表面积: 82.48 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: 6
• 质子供体: 0
• Log P: -0.4
• LOG S: -1.85
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 5