2-{2-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)carbamoyl)amino]phenyl}-N,N-dimethylacetamide

• ChemBase编号: 315572
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Nc1c(CC(=O)N(C)C)cccc1)C
• Canonical SMILES: CN(C(=O)Nc1ccccc1CC(=O)N(C)C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H29N5O2/c1-25(2)20(27)13-15-9-7-8-11-17(15)22-21(28)26(3)14-19-16-10-5-4-6-12-18(16)23-24-19/h7-9,11H,4-6,10,12-14H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: RKZHXARPGYHMQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.020067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3738544
• LogD (pH = 7.4): 2.3739638
• Log P: 2.3739662
• 摩尔折射率: 112.2068 cm^3
• 极化性: 41.48341 Å^3
• 极化表面积: 81.33 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: 1.83
• LOG S: -3.56
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5