{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(4-methanesulfonylphenyl)methyl]methylamine

• ChemBase编号: 469085
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H25N3O2S/c1-21(12-14-8-10-15(11-9-14)24(2,22)23)13-18-16-6-4-3-5-7-17(16)19-20-18/h8-11H,3-7,12-13H2,1-2H3,(H,19,20)
• InChIKey: JNPYIWBVQFUORP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(4-methanesulfonylphenyl)methyl]methylamine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(4-methanesulfonylphenyl)methyl]methylamine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)methyl[4-(methylsulfonyl)benzyl]amine

理论计算性质

JChem

• Acid pKa: 15.422942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.317657
• LogD (pH = 7.4): 2.522643
• Log P: 2.5259967
• 摩尔折射率: 98.4968 cm^3
• 极化性: 38.072517 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: 2.48
• LOG S: -2.84
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5