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

• ChemBase编号: 745588
• 分子式: C14H21N5S2
• 平均质量: 323.48004
• 单一同位素质量: 323.1238377
• SMILES: n1(c(nnc1SCc1nc(sc1)C)CC1CCNCC1)C
• Canonical SMILES: Cc1scc(n1)CSc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C14H21N5S2/c1-10-16-12(8-20-10)9-21-14-18-17-13(19(14)2)7-11-3-5-15-6-4-11/h8,11,15H,3-7,9H2,1-2H3
• InChIKey: NKLVUBGHNWHKKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1109257
• LogD (pH = 7.4): -1.6524
• Log P: 1.1221801
• 摩尔折射率: 89.6924 cm^3
• 极化性: 33.85031 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.18
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5