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

• ChemBase编号: 680781
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)c1c(NCC=C)cccc1)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H26N4O/c1-3-13-21-17-11-8-7-10-16(17)20(25)24(2)14-19-15-9-5-4-6-12-18(15)22-23-19/h3,7-8,10-11,21H,1,4-6,9,12-14H2,2H3,(H,22,23)
• InChIKey: JYEWHKLNPWSUJL-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-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.421268
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8956606
• LogD (pH = 7.4): 3.8963034
• Log P: 3.8963118
• 摩尔折射率: 104.1788 cm^3
• 极化性: 37.987576 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.56
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6