1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-methyl-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}urea

• ChemBase编号: 512819
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)Nc1ccc(SCc2occc2)cc1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C19H23N5O2S/c1-14(2)24-13-20-22-18(24)11-23(3)19(25)21-15-6-8-17(9-7-15)27-12-16-5-4-10-26-16/h4-10,13-14H,11-12H2,1-3H3,(H,21,25)
• InChIKey: TYMMFBUEAOYXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-methyl-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}urea
• IUPAC传统名: 1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-3-methylurea
• 别名: N'-{4-[(2-furylmethyl)thio]phenyl}-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.404075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1936789
• LogD (pH = 7.4): 2.1937895
• Log P: 2.1937912
• 摩尔折射率: 110.5314 cm^3
• 极化性: 40.51178 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.56
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7