1-methyl-4-[5-(4-methyl-1,3-thiazol-5-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]piperidine

• ChemBase编号: 421108
• 分子式: C17H21N5S2
• 平均质量: 359.51214
• 单一同位素质量: 359.1238377
• SMILES: c1(n(nc(n1)Cc1sccc1)C1CCN(CC1)C)c1c(ncs1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1scnc1C)Cc1cccs1
• InChI: InChI=1S/C17H21N5S2/c1-12-16(24-11-18-12)17-19-15(10-14-4-3-9-23-14)20-22(17)13-5-7-21(2)8-6-13/h3-4,9,11,13H,5-8,10H2,1-2H3
• InChIKey: CJWMVNPLZCYNCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[5-(4-methyl-1,3-thiazol-5-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]piperidine
• IUPAC传统名: 1-methyl-4-[5-(4-methyl-1,3-thiazol-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]piperidine
• 别名: 1-methyl-4-[5-(4-methyl-1,3-thiazol-5-yl)-3-(2-thienylmethyl)-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): -0.581975
• LogD (pH = 7.4): 1.0981896
• Log P: 2.6450472
• 摩尔折射率: 120.5084 cm^3
• 极化性: 37.859516 Å^3
• 极化表面积: 46.84 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: 2.56
• LOG S: -3.0
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4