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

• ChemBase编号: 484969
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(N(C(C(C)C)C)Cc1occc1)Nc1cc(n2cnnc2)ccc1
• Canonical SMILES: CC(C(N(C(=O)Nc1cccc(c1)n1cnnc1)Cc1ccco1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-14(2)15(3)24(11-18-8-5-9-26-18)19(25)22-16-6-4-7-17(10-16)23-12-20-21-13-23/h4-10,12-15H,11H2,1-3H3,(H,22,25)
• InChIKey: JCYVYXHNRGYJHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.157073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.572938
• LogD (pH = 7.4): 2.5730712
• Log P: 2.5730736
• 摩尔折射率: 112.7222 cm^3
• 极化性: 38.212444 Å^3
• 极化表面积: 76.19 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.13
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6