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

• ChemBase编号: 502022
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N(Cc2n(ccn2)C)C2CC2)cccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)Nc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C20H24N6O/c1-14-12-15(2)26(23-14)18-7-5-4-6-17(18)22-20(27)25(16-8-9-16)13-19-21-10-11-24(19)3/h4-7,10-12,16H,8-9,13H2,1-3H3,(H,22,27)
• InChIKey: QRECUTCRJFRVQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.428803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5606647
• LogD (pH = 7.4): 2.0922852
• Log P: 2.109923
• 摩尔折射率: 106.4963 cm^3
• 极化性: 39.90983 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.91
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5