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

• ChemBase编号: 838048
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Cc1ncccc1)C
• Canonical SMILES: CN(C(=O)Cc1ccccn1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H22N4O/c1-21(17(22)11-13-7-5-6-10-18-13)12-16-14-8-3-2-4-9-15(14)19-20-16/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,19,20)
• InChIKey: WXBBTKQOQIHYCA-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-(pyridin-2-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(pyridin-2-yl)acetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-pyridin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.421308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1632798
• LogD (pH = 7.4): 2.1902711
• Log P: 2.190627
• 摩尔折射率: 86.3448 cm^3
• 极化性: 32.722572 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4