{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(4-methanesulfonylphenyl)methyl]methylamine

• ChemBase编号: 539499
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N3O2S/c1-19(11-16-14-4-3-5-15(14)17-18-16)10-12-6-8-13(9-7-12)22(2,20)21/h6-9H,3-5,10-11H2,1-2H3,(H,17,18)
• InChIKey: ZLAVQFSDAIRKNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4286633
• LogD (pH = 7.4): 1.6335087
• Log P: 1.6368593
• 摩尔折射率: 89.2948 cm^3
• 极化性: 34.39221 Å^3
• 极化表面积: 66.06 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.67
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5