1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-1-methylurea

• ChemBase编号: 592897
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c(c(nn1C)C)c1ccccc1)NC(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)Nc1n(C)nc(c1c1ccccc1)C
• InChI: InChI=1S/C20H24N6O/c1-13-18(15-7-5-4-6-8-15)19(26(3)24-13)21-20(27)25(2)12-16-11-17(23-22-16)14-9-10-14/h4-8,11,14H,9-10,12H2,1-3H3,(H,21,27)(H,22,23)
• InChIKey: NQSMYGGRKFYCDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.038555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3535562
• LogD (pH = 7.4): 2.353963
• Log P: 2.353969
• 摩尔折射率: 117.3964 cm^3
• 极化性: 40.583656 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 2.92
• LOG S: -4.35
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5