1-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-3-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea

• ChemBase编号: 466919
• 分子式: C18H22F3N5O
• 平均质量: 381.3953896
• 单一同位素质量: 381.17764501
• SMILES: n1(ncc(c1)NC(=O)NCC1CN(c2ccc(cc2)C)CC1)CC(F)(F)F
• Canonical SMILES: O=C(Nc1cnn(c1)CC(F)(F)F)NCC1CCN(C1)c1ccc(cc1)C
• InChI: InChI=1S/C18H22F3N5O/c1-13-2-4-16(5-3-13)25-7-6-14(10-25)8-22-17(27)24-15-9-23-26(11-15)12-18(19,20)21/h2-5,9,11,14H,6-8,10,12H2,1H3,(H2,22,24,27)
• InChIKey: LFPJTTDVVZKLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-3-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea
• IUPAC传统名: 1-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
• 别名: N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-N'-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea

理论计算性质

JChem

• Acid pKa: 11.409939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6480763
• LogD (pH = 7.4): 2.9668908
• Log P: 2.9729795
• 摩尔折射率: 109.9569 cm^3
• 极化性: 35.19407 Å^3
• 极化表面积: 62.19 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: 2
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.7
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6