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

• ChemBase编号: 398403
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1ccc(o1)Sc1nncn1C)C
• InChI: InChI=1S/C15H23N5O2S/c1-18(2)9-15(21)6-7-20(10-15)8-12-4-5-13(22-12)23-14-17-16-11-19(14)3/h4-5,11,21H,6-10H2,1-3H3
• InChIKey: HRHNQEBGBJUXNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.002513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8849
• LogD (pH = 7.4): -1.7500505
• Log P: 0.2824472
• 摩尔折射率: 93.2376 cm^3
• 极化性: 35.252678 Å^3
• 极化表面积: 70.56 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: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.05
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 6