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

• ChemBase编号: 727207
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c([nH]c(n1)C)c1ccc(NC(=O)N(CCCC2OCCC2)C)cc1
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C18H25N5O2/c1-13-19-17(22-21-13)14-7-9-15(10-8-14)20-18(24)23(2)11-3-5-16-6-4-12-25-16/h7-10,16H,3-6,11-12H2,1-2H3,(H,20,24)(H,19,21,22)
• InChIKey: QQNJJXWWAWLMTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.571187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3881027
• LogD (pH = 7.4): 1.3893107
• Log P: 1.3895875
• 摩尔折射率: 109.8691 cm^3
• 极化性: 37.16506 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 0.57
• LOG S: -2.19
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6