3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methyl-1-[3-(trifluoromethoxy)phenyl]urea

• ChemBase编号: 736841
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)Nc1cc(OC(F)(F)F)ccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)Nc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H17F3N4O2/c1-23(9-14-12-6-3-7-13(12)21-22-14)15(24)20-10-4-2-5-11(8-10)25-16(17,18)19/h2,4-5,8H,3,6-7,9H2,1H3,(H,20,24)(H,21,22)
• InChIKey: CUKXYTOSQWBPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methyl-1-[3-(trifluoromethoxy)phenyl]urea
• IUPAC传统名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methyl-1-[3-(trifluoromethoxy)phenyl]urea
• 别名: N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-N'-[3-(trifluoromethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.940987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6376712
• LogD (pH = 7.4): 3.63778
• Log P: 3.6377826
• 摩尔折射率: 83.1519 cm^3
• 极化性: 31.14181 Å^3
• 极化表面积: 70.25 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: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.69
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5