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

• ChemBase编号: 457584
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: n1n(c(nc1c1ccncc1)CSc1oc(nn1)C)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CSc1nnc(o1)C)c1ccncc1
• InChI: InChI=1S/C17H21N7OS/c1-12-20-21-17(25-12)26-11-15-19-16(13-3-7-18-8-4-13)22-24(15)14-5-9-23(2)10-6-14/h3-4,7-8,14H,5-6,9-11H2,1-2H3
• InChIKey: YRNJVDNIUFVDQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.318207
• LogD (pH = 7.4): -0.60630727
• Log P: 0.84879816
• 摩尔折射率: 124.5265 cm^3
• 极化性: 38.809578 Å^3
• 极化表面积: 85.76 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: 7
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.8
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5