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

• ChemBase编号: 316313
• 分子式: C19H22FN7O
• 平均质量: 383.4226832
• 单一同位素质量: 383.18698658
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]cc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1n[nH]cc1)Nc1cccc(c1)F
• InChI: InChI=1S/C19H22FN7O/c20-14-2-1-3-15(12-14)23-19(28)24-18-5-9-22-27(18)17-6-10-26(11-7-17)13-16-4-8-21-25-16/h1-5,8-9,12,17H,6-7,10-11,13H2,(H,21,25)(H2,23,24,28)
• InChIKey: IGTOVDFOUFRFFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.340415
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.27559072
• LogD (pH = 7.4): 1.7267647
• Log P: 1.9154433
• 摩尔折射率: 117.6548 cm^3
• 极化性: 38.76479 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.73
• LOG S: -4.76
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 5