3-(furan-2-ylmethyl)-3-(1-hydroxybutan-2-yl)-1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase编号: 576017
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C(=O)(N(Cc1occc1)C(CO)CC)Nc1ccc(c2nnc([nH]2)C)cc1
• Canonical SMILES: CCC(N(C(=O)Nc1ccc(cc1)c1nnc([nH]1)C)Cc1ccco1)CO
• InChI: InChI=1S/C19H23N5O3/c1-3-16(12-25)24(11-17-5-4-10-27-17)19(26)21-15-8-6-14(7-9-15)18-20-13(2)22-23-18/h4-10,16,25H,3,11-12H2,1-2H3,(H,21,26)(H,20,22,23)
• InChIKey: QVYNTYGWTINJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-3-(1-hydroxybutan-2-yl)-1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• IUPAC传统名: 3-(furan-2-ylmethyl)-3-(1-hydroxybutan-2-yl)-1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-N'-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 10.570748
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4259064
• LogD (pH = 7.4): 1.4271141
• Log P: 1.4273913
• 摩尔折射率: 114.343 cm^3
• 极化性: 38.766266 Å^3
• 极化表面积: 107.28 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: 5
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.84
• 极化表面积: 107.28 Å^2
• 可自由旋转的化学键: 7