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

• ChemBase编号: 340181
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1cccc(c1)Cn1ncnc1)C
• InChI: InChI=1S/C19H25N7O/c1-4-8-26-15(3)18(14(2)24-26)10-21-19(27)23-17-7-5-6-16(9-17)11-25-13-20-12-22-25/h5-7,9,12-13H,4,8,10-11H2,1-3H3,(H2,21,23,27)
• InChIKey: PARPETVORXDLEO-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-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-N'-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9273398
• LogD (pH = 7.4): 1.9294677
• Log P: 1.9294952
• 摩尔折射率: 129.7143 cm^3
• 极化性: 39.00146 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.467657

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.34
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7