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

• ChemBase编号: 616356
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(nn(c(n1)Cc1nc(sc1)C)C1CCN(CC1)C)c1oc(cc1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1Cc1csc(n1)C)c1ccc(o1)C
• InChI: InChI=1S/C18H23N5OS/c1-12-4-5-16(24-12)18-20-17(10-14-11-25-13(2)19-14)23(21-18)15-6-8-22(3)9-7-15/h4-5,11,15H,6-10H2,1-3H3
• InChIKey: BXVLKKWTLYWXRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7012795
• LogD (pH = 7.4): 1.01043
• Log P: 2.4681923
• 摩尔折射率: 120.978 cm^3
• 极化性: 37.837997 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.8
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4