3-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea

• ChemBase编号: 386049
• 分子式: C22H22FN7OS
• 平均质量: 451.5197832
• 单一同位素质量: 451.15905758
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(nsn3)cc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)nsn2)Nc1cccc(c1)F
• InChI: InChI=1S/C22H22FN7OS/c23-16-2-1-3-17(13-16)25-22(31)26-21-6-9-24-30(21)18-7-10-29(11-8-18)14-15-4-5-19-20(12-15)28-32-27-19/h1-6,9,12-13,18H,7-8,10-11,14H2,(H2,25,26,31)
• InChIKey: BVDFRRWBCVHGLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4335085
• LogD (pH = 7.4): 3.1551037
• Log P: 3.6734164
• 摩尔折射率: 134.972 cm^3
• 极化性: 46.39336 Å^3
• 极化表面积: 87.97 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: 6
• 质子供体: 2
• Log P: 3.46
• LOG S: -6.16
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5