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

• ChemBase编号: 593750
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1(c(cc(n1)C)N)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: Cc1cc(n(n1)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)N
• InChI: InChI=1S/C16H24N6O/c1-11-8-15(17)22(20-11)10-16(23)21(2)9-14-12-6-4-3-5-7-13(12)18-19-14/h8H,3-7,9-10,17H2,1-2H3,(H,18,19)
• InChIKey: FOBBFPFQHUCHTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65931976
• LogD (pH = 7.4): 0.6819828
• Log P: 0.68227947
• 摩尔折射率: 101.0993 cm^3
• 极化性: 33.349377 Å^3
• 极化表面积: 92.83 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: 2
• Log P: 1.41
• LOG S: -2.71
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 4