3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(5-methanesulfonyl-2-methylphenyl)urea

• ChemBase编号: 527290
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCc2n[nH]c3c2CCCCC3)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)C)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H24N4O3S/c1-12-8-9-13(26(2,24)25)10-16(12)20-18(23)19-11-17-14-6-4-3-5-7-15(14)21-22-17/h8-10H,3-7,11H2,1-2H3,(H,21,22)(H2,19,20,23)
• InChIKey: BZUCXEPXRWJEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(5-methanesulfonyl-2-methylphenyl)urea
• IUPAC传统名: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(5-methanesulfonyl-2-methylphenyl)urea
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N'-[2-methyl-5-(methylsulfonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.1400385
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2257493
• LogD (pH = 7.4): 2.22586
• Log P: 2.2258623
• 摩尔折射率: 103.4317 cm^3
• 极化性: 38.84285 Å^3
• 极化表面积: 103.95 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: 1.74
• LOG S: -3.43
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 4