1-(4-tert-butylphenyl)-3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

• ChemBase编号: 645884
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: C(=O)(Nc1ccc(C(C)(C)C)cc1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H28N4O/c1-19(2,3)16-8-10-17(11-9-16)21-18(24)22(4)12-6-7-15-13-20-23(5)14-15/h8-11,13-14H,6-7,12H2,1-5H3,(H,21,24)
• InChIKey: RMDDZOPGKWHJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylphenyl)-3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea
• IUPAC传统名: 1-(4-tert-butylphenyl)-3-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea
• 别名: N'-(4-tert-butylphenyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.72752
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.755278
• LogD (pH = 7.4): 3.7553806
• Log P: 3.755382
• 摩尔折射率: 110.929 cm^3
• 极化性: 37.31633 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.36
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6