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

• ChemBase编号: 419331
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(c(c(nn1C)C)c1ccccc1)NC(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: O=C(Nc1n(C)nc(c1c1ccccc1)C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C19H25N7O/c1-13-17(16-9-6-5-7-10-16)18(25(4)23-13)22-19(27)20-11-8-12-26-15(3)21-14(2)24-26/h5-7,9-10H,8,11-12H2,1-4H3,(H2,20,22,27)
• InChIKey: KSWXFAVUOIEHHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1867485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7302886
• LogD (pH = 7.4): 1.7315187
• Log P: 1.7315351
• 摩尔折射率: 128.4758 cm^3
• 极化性: 40.352364 Å^3
• 极化表面积: 89.66 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: 2.1
• LOG S: -3.67
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6