N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[N-(3-methylphenyl)methanesulfonamido]acetamide

• ChemBase编号: 589819
• 分子式: C20H28N4O3S
• 平均质量: 404.52632
• 单一同位素质量: 404.18821178
• SMILES: S(=O)(=O)(N(CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)N(S(=O)(=O)C)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H28N4O3S/c1-15-8-7-9-16(12-15)24(28(3,26)27)14-20(25)23(2)13-19-17-10-5-4-6-11-18(17)21-22-19/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H,21,22)
• InChIKey: ASJCEMUSPASUHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.752708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9728088
• LogD (pH = 7.4): 1.9729193
• Log P: 1.9729208
• 摩尔折射率: 110.2718 cm^3
• 极化性: 42.55594 Å^3
• 极化表面积: 86.37 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: 2.76
• LOG S: -4.5
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5