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

• ChemBase编号: 521462
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: n1(c(nnc1C1CCN(C(=O)c2sc(cc2)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H24N6OS/c1-13-4-5-16(27-13)19(26)24-9-6-15(7-10-24)18-22-21-17(23(18)3)12-25-11-8-20-14(25)2/h4-5,8,11,15H,6-7,9-10,12H2,1-3H3
• InChIKey: KHIRFOGZDFSYHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38831842
• LogD (pH = 7.4): 1.1711091
• Log P: 1.3934121
• 摩尔折射率: 107.4124 cm^3
• 极化性: 39.33838 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.79
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4