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

• ChemBase编号: 358956
• 分子式: C18H25N7S
• 平均质量: 371.503
• 单一同位素质量: 371.18921484
• SMILES: c1(nc(nn1C1CCN(CC1)C)c1nc(sc1)C)C(n1nccc1)CC
• Canonical SMILES: CCC(c1nc(nn1C1CCN(CC1)C)c1csc(n1)C)n1cccn1
• InChI: InChI=1S/C18H25N7S/c1-4-16(24-9-5-8-19-24)18-21-17(15-12-26-13(2)20-15)22-25(18)14-6-10-23(3)11-7-14/h5,8-9,12,14,16H,4,6-7,10-11H2,1-3H3
• InChIKey: YXHLPQPVSWYEKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.66603047
• LogD (pH = 7.4): 1.0472393
• Log P: 2.494609
• 摩尔折射率: 136.1357 cm^3
• 极化性: 39.706474 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.85
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5