3-{1-[1-(2,2-difluoroethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methoxyphenyl)urea

• ChemBase编号: 665661
• 分子式: C18H23F2N5O2
• 平均质量: 379.4043264
• 单一同位素质量: 379.18198144
• SMILES: c1(n(ncc1)C1CCN(CC(F)F)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)CC(F)F
• InChI: InChI=1S/C18H23F2N5O2/c1-27-15-5-3-2-4-14(15)22-18(26)23-17-6-9-21-25(17)13-7-10-24(11-8-13)12-16(19)20/h2-6,9,13,16H,7-8,10-12H2,1H3,(H2,22,23,26)
• InChIKey: LDQQKGAKTJTYLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5096071
• LogD (pH = 7.4): 1.960835
• Log P: 1.9712769
• 摩尔折射率: 110.6842 cm^3
• 极化性: 36.532112 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.25
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5