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

• ChemBase编号: 560363
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: C(=O)(Nc1ccc(Cc2nnc([nH]2)C)cc1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C19H25N7O/c1-14-21-18(24-23-14)11-15-6-8-17(9-7-15)22-19(27)25(2)10-4-5-16-12-20-26(3)13-16/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,27)(H,21,23,24)
• InChIKey: IGGSHGBVIQAQHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.241176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2088792
• LogD (pH = 7.4): 1.2117801
• Log P: 1.2118734
• 摩尔折射率: 119.0374 cm^3
• 极化性: 39.09349 Å^3
• 极化表面积: 91.73 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: 2
• Log P: 0.63
• LOG S: -2.42
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7