1-(3-fluorophenyl)-3-(1-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase编号: 847051
• 分子式: C25H26FN5O2
• 平均质量: 447.5046432
• 单一同位素质量: 447.20705332
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(n2c(NC(=O)Nc3cc(F)ccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)[C@@H]1C[C@H]1c1ccccc1)Nc1cccc(c1)F
• InChI: InChI=1S/C25H26FN5O2/c26-18-7-4-8-19(15-18)28-25(33)29-23-9-12-27-31(23)20-10-13-30(14-11-20)24(32)22-16-21(22)17-5-2-1-3-6-17/h1-9,12,15,20-22H,10-11,13-14,16H2,(H2,28,29,33)/t21-,22+/m0/s1
• InChIKey: IJXJZZSWZMGXDV-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-(1-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-(2-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(3-fluorophenyl)-N'-[1-(1-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-4-piperidinyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 11.341001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.232767
• LogD (pH = 7.4): 3.23278
• Log P: 3.232828
• 摩尔折射率: 136.191 cm^3
• 极化性: 46.4885 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -7.64
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5