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

• ChemBase编号: 323238
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)c1c(C)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)c1ccccc1C
• InChI: InChI=1S/C27H36N4O4/c1-19-10-7-8-12-21(19)27(17-25(33)31(26(27)34)14-9-15-35-3)16-24(32)30(2)18-23-20-11-5-4-6-13-22(20)28-29-23/h7-8,10,12H,4-6,9,11,13-18H2,1-3H3,(H,28,29)
• InChIKey: SNIPBXWUSMSKPV-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-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.42102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5250845
• LogD (pH = 7.4): 2.5251951
• Log P: 2.5251966
• 摩尔折射率: 135.0732 cm^3
• 极化性: 51.381046 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.06
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 8