1-(3-fluorophenyl)-3-{1-[1-(1-methylazepane-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 521002
• 分子式: C23H31FN6O2
• 平均质量: 442.5296432
• 单一同位素质量: 442.24925248
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2N(C)CCCCC2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CCCCCN1C)Nc1cccc(c1)F
• InChI: InChI=1S/C23H31FN6O2/c1-28-13-4-2-3-8-20(28)22(31)29-14-10-19(11-15-29)30-21(9-12-25-30)27-23(32)26-18-7-5-6-17(24)16-18/h5-7,9,12,16,19-20H,2-4,8,10-11,13-15H2,1H3,(H2,26,27,32)
• InChIKey: YSROQXVXIRZACE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 2.91
• LOG S: -5.26
• 极化表面积: 82.5 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.341549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4063644
• LogD (pH = 7.4): 1.3520954
• Log P: 2.4305983
• 摩尔折射率: 134.0655 cm^3
• 极化性: 45.807224 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 4