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

• ChemBase编号: 467504
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)C)NC(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: O=C(Nc1cc(nn1c1ccc(cc1)C)C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C19H25N7O/c1-13-6-8-17(9-7-13)26-18(12-14(2)23-26)22-19(27)20-10-5-11-25-16(4)21-15(3)24-25/h6-9,12H,5,10-11H2,1-4H3,(H2,20,22,27)
• InChIKey: LPPBMFIWDUZVDB-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-[3-methyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-3-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]urea
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-N'-[3-methyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.014628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2247815
• LogD (pH = 7.4): 2.2259476
• Log P: 2.2259636
• 摩尔折射率: 117.8391 cm^3
• 极化性: 39.676052 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: 2.55
• LOG S: -4.06
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6