3-methyl-5-[1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

• ChemBase编号: 405130
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2oc(cc2)Sc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(o1)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C19H22N4OS/c1-13-5-8-16(9-6-13)25-18-10-7-15(24-18)12-23-11-3-4-17(23)19-20-14(2)21-22-19/h5-10,17H,3-4,11-12H2,1-2H3,(H,20,21,22)
• InChIKey: PRLPYEHBDGAVPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-[1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
• 别名: 3-methyl-5-[1-({5-[(4-methylphenyl)thio]-2-furyl}methyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.359786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7576647
• LogD (pH = 7.4): 4.310083
• Log P: 4.3707395
• 摩尔折射率: 102.682 cm^3
• 极化性: 38.88133 Å^3
• 极化表面积: 57.95 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: 3.31
• LOG S: -3.6
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5