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

• ChemBase编号: 478242
• 分子式: C19H23FN6O2
• 平均质量: 386.4233232
• 单一同位素质量: 386.18665223
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2(CC2)N)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1(N)CC1)Nc1cccc(c1)F
• InChI: InChI=1S/C19H23FN6O2/c20-13-2-1-3-14(12-13)23-18(28)24-16-4-9-22-26(16)15-5-10-25(11-6-15)17(27)19(21)7-8-19/h1-4,9,12,15H,5-8,10-11,21H2,(H2,23,24,28)
• InChIKey: YPDAAWGHFQTZBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341368
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7787256
• LogD (pH = 7.4): -0.11863926
• Log P: 0.8017905
• 摩尔折射率: 114.7589 cm^3
• 极化性: 38.478092 Å^3
• 极化表面积: 105.28 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: 3
• Log P: 1.07
• LOG S: -2.93
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 4