1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(1H-indazol-7-yl)urea

• ChemBase编号: 793467
• 分子式: C20H21F2N5O
• 平均质量: 385.4104464
• 单一同位素质量: 385.17141676
• SMILES: C(=O)(Nc1c2[nH]ncc2ccc1)NC1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: O=C(Nc1cccc2c1[nH]nc2)NC1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H21F2N5O/c21-15-8-13(9-16(22)10-15)12-27-6-4-17(5-7-27)24-20(28)25-18-3-1-2-14-11-23-26-19(14)18/h1-3,8-11,17H,4-7,12H2,(H,23,26)(H2,24,25,28)
• InChIKey: IKEBCNQCYPXQPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(1H-indazol-7-yl)urea
• IUPAC传统名: 1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(1H-indazol-7-yl)urea
• 别名: N-[1-(3,5-difluorobenzyl)piperidin-4-yl]-N'-1H-indazol-7-ylurea

理论计算性质

JChem

• Acid pKa: 10.490796
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.79890126
• LogD (pH = 7.4): 2.2636523
• Log P: 2.4608316
• 摩尔折射率: 105.006 cm^3
• 极化性: 39.578632 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.88
• LOG S: -4.47
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4