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

• ChemBase编号: 573567
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C19H22N4O2S/c1-14-5-3-4-6-16(14)19(24)9-10-23(12-19)11-15-7-8-17(25-15)26-18-21-20-13-22(18)2/h3-8,13,24H,9-12H2,1-2H3
• InChIKey: XLZXKUNOQZSLDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.67949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16994838
• LogD (pH = 7.4): 1.6038219
• Log P: 2.501697
• 摩尔折射率: 104.8723 cm^3
• 极化性: 39.53467 Å^3
• 极化表面积: 67.32 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.6
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5