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

• ChemBase编号: 471187
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: n1c(nc(n1C1CCN(CC1)C)Cc1nc(sc1)C)c1ncccc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1Cc1csc(n1)C)c1ccccn1
• InChI: InChI=1S/C18H22N6S/c1-13-20-14(12-25-13)11-17-21-18(16-5-3-4-8-19-16)22-24(17)15-6-9-23(2)10-7-15/h3-5,8,12,15H,6-7,9-11H2,1-2H3
• InChIKey: TXOLVWOSUYVKSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7607823
• LogD (pH = 7.4): 0.95059824
• Log P: 2.4094174
• 摩尔折射率: 120.9085 cm^3
• 极化性: 38.295326 Å^3
• 极化表面积: 59.73 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: 2.01
• LOG S: -2.49
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4