3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 625710
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCC1CN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NCC1CCN(C1)c1ccccc1F
• InChI: InChI=1S/C19H24FN5O/c1-24-18(10-16(23-24)14-6-7-14)22-19(26)21-11-13-8-9-25(12-13)17-5-3-2-4-15(17)20/h2-5,10,13-14H,6-9,11-12H2,1H3,(H2,21,22,26)
• InChIKey: CSXALKVXENCWFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.42
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2
• Log P: 3.06

JChem

• 摩尔折射率: 110.926 cm^3
• 极化性: 36.69533 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.341193
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.647282
• LogD (pH = 7.4): 2.6476166
• Log P: 2.6476212