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

• ChemBase编号: 838317
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccco1)c1ccccc1)Nc1nc(n(n1)C(C)C)C
• InChI: InChI=1S/C18H21N5O2/c1-12(2)23-13(3)19-17(22-23)21-18(24)20-16(15-10-7-11-25-15)14-8-5-4-6-9-14/h4-12,16H,1-3H3,(H2,20,21,22,24)
• InChIKey: MUKXWZPGKJWYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[furan-2-yl(phenyl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-[furan-2-yl(phenyl)methyl]-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-[2-furyl(phenyl)methyl]-N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.665768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9866202
• LogD (pH = 7.4): 2.9865985
• Log P: 2.986621
• 摩尔折射率: 107.4123 cm^3
• 极化性: 35.544373 Å^3
• 极化表面积: 84.98 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: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.34
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 5