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

• ChemBase编号: 373839
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)c1ccccc1
• InChI: InChI=1S/C26H34N4O4/c1-29(18-22-20-12-7-4-8-13-21(20)27-28-22)23(31)16-26(19-10-5-3-6-11-19)17-24(32)30(25(26)33)14-9-15-34-2/h3,5-6,10-11H,4,7-9,12-18H2,1-2H3,(H,27,28)
• InChIKey: OXTKXZAPKSIGDU-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)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methylacetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.421025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0116632
• LogD (pH = 7.4): 2.0117738
• Log P: 2.0117753
• 摩尔折射率: 130.032 cm^3
• 极化性: 49.619278 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: 2.33
• LOG S: -4.88
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 8