2-{5-[1-(1H-pyrazol-1-yl)propan-2-yl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 745289
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: n1(c(nc(n1)Cc1sccc1)C(Cn1nccc1)C)c1ncccc1
• Canonical SMILES: CC(c1nc(nn1c1ccccn1)Cc1cccs1)Cn1cccn1
• InChI: InChI=1S/C18H18N6S/c1-14(13-23-10-5-9-20-23)18-21-16(12-15-6-4-11-25-15)22-24(18)17-7-2-3-8-19-17/h2-11,14H,12-13H2,1H3
• InChIKey: ITTSVJAALDGEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(1H-pyrazol-1-yl)propan-2-yl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{5-[1-(pyrazol-1-yl)propan-2-yl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}pyridine
• 别名: 2-[5-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9087214
• LogD (pH = 7.4): 3.9089475
• Log P: 3.9089503
• 摩尔折射率: 110.1035 cm^3
• 极化性: 36.73753 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.81
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6