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

• ChemBase编号: 405708
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)Nc1cc(n2cnnc2)ccc1OC
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1cc(ccc1OC)n1cnnc1)C
• InChI: InChI=1S/C19H25N7O2/c1-5-8-26-14(3)16(13(2)24-26)10-20-19(27)23-17-9-15(6-7-18(17)28-4)25-11-21-22-12-25/h6-7,9,11-12H,5,8,10H2,1-4H3,(H2,20,23,27)
• InChIKey: TZSQKMURHKKOAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.85719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1066544
• LogD (pH = 7.4): 1.1086828
• Log P: 1.1087233
• 摩尔折射率: 131.652 cm^3
• 极化性: 40.44779 Å^3
• 极化表面积: 98.89 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: 2
• Log P: 1.82
• LOG S: -3.55
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 7