1-(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 851279
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)CCSC)CCC1)C
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C17H26N6OS/c1-13-18-7-9-22(13)12-15-19-20-17(21(15)2)14-5-4-8-23(11-14)16(24)6-10-25-3/h7,9,14H,4-6,8,10-12H2,1-3H3
• InChIKey: PVEFLDMPCZLPOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.81053966
• LogD (pH = 7.4): -0.027756743
• Log P: 0.1945462
• 摩尔折射率: 101.7229 cm^3
• 极化性: 38.095245 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.45
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6