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

• ChemBase编号: 759373
• 分子式: C20H23FN6OS
• 平均质量: 414.4996232
• 单一同位素质量: 414.16380861
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)C)Nc1cccc(c1)F
• InChI: InChI=1S/C20H23FN6OS/c1-14-22-12-18(29-14)13-26-9-6-17(7-10-26)27-19(5-8-23-27)25-20(28)24-16-4-2-3-15(21)11-16/h2-5,8,11-12,17H,6-7,9-10,13H2,1H3,(H2,24,25,28)
• InChIKey: XGRASNQTZYXSSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.024074493
• LogD (pH = 7.4): 1.7401412
• Log P: 2.4440844
• 摩尔折射率: 123.9228 cm^3
• 极化性: 41.50871 Å^3
• 极化表面积: 75.08 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: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -5.87
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5