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

• ChemBase编号: 472408
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: n1n(c(nc1c1ccncc1)CCc1c(ncs1)C)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CCc1scnc1C)c1ccncc1
• InChI: InChI=1S/C19H24N6S/c1-14-17(26-13-21-14)3-4-18-22-19(15-5-9-20-10-6-15)23-25(18)16-7-11-24(2)12-8-16/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3
• InChIKey: SEFPUWLRVCHGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl}pyridine
• 别名: 4-{1-(1-methylpiperidin-4-yl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): -0.98596764
• LogD (pH = 7.4): 0.7237263
• Log P: 2.1918886
• 摩尔折射率: 126.3424 cm^3
• 极化性: 40.047146 Å^3
• 极化表面积: 59.73 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: 2.04
• LOG S: -2.62
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5