1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-(2-hydroxyethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 680449
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)N(Cc2n(ccn2)C)CCO)cc1
• Canonical SMILES: OCCN(C(=O)Nc1ccc(cc1)n1nc(cc1C)C)Cc1nccn1C
• InChI: InChI=1S/C19H24N6O2/c1-14-12-15(2)25(22-14)17-6-4-16(5-7-17)21-19(27)24(10-11-26)13-18-20-8-9-23(18)3/h4-9,12,26H,10-11,13H2,1-3H3,(H,21,27)
• InChIKey: UOQSZQSZZJAYMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-(2-hydroxyethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-hydroxyethyl)-3-[(1-methylimidazol-2-yl)methyl]urea
• 别名: N'-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.504943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40482712
• LogD (pH = 7.4): 0.9366128
• Log P: 0.95425636
• 摩尔折射率: 105.5774 cm^3
• 极化性: 39.41861 Å^3
• 极化表面积: 88.21 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: 1.27
• LOG S: -2.97
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 6