3-(1-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(3-fluorophenyl)urea

• ChemBase编号: 536350
• 分子式: C24H28FN5O
• 平均质量: 421.5104232
• 单一同位素质量: 421.22778876
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)CC)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C24H28FN5O/c1-2-18-6-8-19(9-7-18)17-29-14-11-22(12-15-29)30-23(10-13-26-30)28-24(31)27-21-5-3-4-20(25)16-21/h3-10,13,16,22H,2,11-12,14-15,17H2,1H3,(H2,27,28,31)
• InChIKey: JFVJTPYUDKFACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-(2-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-1-(3-fluorophenyl)urea
• 别名: N-{1-[1-(4-ethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(3-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.341951
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.476081
• LogD (pH = 7.4): 3.1870198
• Log P: 4.487777
• 摩尔折射率: 134.1318 cm^3
• 极化性: 45.509586 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: 4
• 质子供体: 2
• Log P: 4.66
• LOG S: -6.8
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5