3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methylurea

• ChemBase编号: 660453
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)Nc1cc(nn1C)C1CC1)C
• InChI: InChI=1S/C19H21FN6O/c1-25(19(27)22-17-9-16(12-3-4-12)24-26(17)2)11-14-10-21-23-18(14)13-5-7-15(20)8-6-13/h5-10,12H,3-4,11H2,1-2H3,(H,21,23)(H,22,27)
• InChIKey: YPAFHWBZRFHMQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methylurea
• IUPAC传统名: 3-(5-cyclopropyl-2-methylpyrazol-3-yl)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methylurea
• 别名: N'-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.214454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9570777
• LogD (pH = 7.4): 2.9575088
• Log P: 2.957515
• 摩尔折射率: 112.8191 cm^3
• 极化性: 38.480183 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: 2.34
• LOG S: -3.88
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5