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

• ChemBase编号: 564680
• 分子式: C21H29FN6O2
• 平均质量: 416.4923632
• 单一同位素质量: 416.23360242
• SMILES: c1(n(ncc1)C1CCN(C(=O)CN(CC)CC)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F)CC
• InChI: InChI=1S/C21H29FN6O2/c1-3-26(4-2)15-20(29)27-12-9-18(10-13-27)28-19(8-11-23-28)25-21(30)24-17-7-5-6-16(22)14-17/h5-8,11,14,18H,3-4,9-10,12-13,15H2,1-2H3,(H2,24,25,30)
• InChIKey: LFIXGBSCMJXYBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8739255
• LogD (pH = 7.4): 0.8946725
• Log P: 1.637323
• 摩尔折射率: 127.0744 cm^3
• 极化性: 42.857475 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -4.71
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 4