1-(3-fluorophenyl)-3-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase编号: 722534
• 分子式: C22H24FN5O4
• 平均质量: 441.4554632
• 单一同位素质量: 441.18123249
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2oc(cc2)COC)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C22H24FN5O4/c1-31-14-18-5-6-19(32-18)21(29)27-11-8-17(9-12-27)28-20(7-10-24-28)26-22(30)25-16-4-2-3-15(23)13-16/h2-7,10,13,17H,8-9,11-12,14H2,1H3,(H2,25,26,30)
• InChIKey: JVSYJAMNHNWAHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7423469
• LogD (pH = 7.4): 1.7423595
• Log P: 1.7424076
• 摩尔折射率: 128.6542 cm^3
• 极化性: 42.83383 Å^3
• 极化表面积: 101.63 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: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -6.91
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 5