3-[1-(1-cycloheptanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(3-fluorophenyl)urea

• ChemBase编号: 661171
• 分子式: C23H30FN5O2
• 平均质量: 427.5150032
• 单一同位素质量: 427.23835345
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CCCCCC2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CCCCCC1)Nc1cccc(c1)F
• InChI: InChI=1S/C23H30FN5O2/c24-18-8-5-9-19(16-18)26-23(31)27-21-10-13-25-29(21)20-11-14-28(15-12-20)22(30)17-6-3-1-2-4-7-17/h5,8-10,13,16-17,20H,1-4,6-7,11-12,14-15H2,(H2,26,27,31)
• InChIKey: FWVAXNFWDVBVFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-cycloheptanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-[2-(1-cycloheptanecarbonylpiperidin-4-yl)pyrazol-3-yl]-1-(3-fluorophenyl)urea
• 别名: N-{1-[1-(cycloheptylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(3-fluorophenyl)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): 3.5902164
• LogD (pH = 7.4): 3.5902314
• Log P: 3.5902796
• 摩尔折射率: 129.9514 cm^3
• 极化性: 44.277813 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -6.88
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4