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

• ChemBase编号: 560530
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)c1sc(cc1)C1NCCC1
• Canonical SMILES: Cc1nn(c(n1)c1ccc(s1)C1CCCN1)c1ccnc(c1)C
• InChI: InChI=1S/C17H19N5S/c1-11-10-13(7-9-18-11)22-17(20-12(2)21-22)16-6-5-15(23-16)14-4-3-8-19-14/h5-7,9-10,14,19H,3-4,8H2,1-2H3
• InChIKey: KAVSYCICEUTQJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1994243
• LogD (pH = 7.4): -0.6462667
• Log P: 2.628072
• 摩尔折射率: 102.8876 cm^3
• 极化性: 36.253525 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.4
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3