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

• ChemBase编号: 481617
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)C)C
• Canonical SMILES: CN(C(=O)CC1C(=O)N(C(=O)N1C)C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H25N5O3/c1-20(10-13-11-7-5-4-6-8-12(11)18-19-13)15(23)9-14-16(24)22(3)17(25)21(14)2/h14H,4-10H2,1-3H3,(H,18,19)
• InChIKey: LOORBXGQWVCKNR-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}-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.1560545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33542702
• LogD (pH = 7.4): 0.33553755
• Log P: 0.33553904
• 摩尔折射率: 92.8769 cm^3
• 极化性: 35.00519 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.91
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4