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

• ChemBase编号: 716000
• 分子式: C18H25N7S
• 平均质量: 371.503
• 单一同位素质量: 371.18921484
• SMILES: n1(c(nnc1C1CCN(Cc2nc(sc2)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1scc(n1)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H25N7S/c1-13-19-6-9-25(13)11-17-21-22-18(23(17)3)15-4-7-24(8-5-15)10-16-12-26-14(2)20-16/h6,9,12,15H,4-5,7-8,10-11H2,1-3H3
• InChIKey: VLDFXIUUFMNSIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3631785
• LogD (pH = 7.4): -0.09223231
• Log P: 0.3414036
• 摩尔折射率: 104.264 cm^3
• 极化性: 38.87645 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 0.34
• LOG S: -2.5
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5