{[4-ethyl-5-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}dimethylamine

• ChemBase编号: 474253
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: n1(c(nnc1C1CCN(C(=O)c2oc(cc2)CSC)CC1)CN(C)C)CC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C19H29N5O2S/c1-5-24-17(12-22(2)3)20-21-18(24)14-8-10-23(11-9-14)19(25)16-7-6-15(26-16)13-27-4/h6-7,14H,5,8-13H2,1-4H3
• InChIKey: WNRCSXXKELUUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-ethyl-5-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[4-ethyl-5-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: 1-[4-ethyl-5-(1-{5-[(methylthio)methyl]-2-furoyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15909289
• LogD (pH = 7.4): 0.8246875
• Log P: 0.87549984
• 摩尔折射率: 111.7706 cm^3
• 极化性: 41.454594 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.06
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7