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

• ChemBase编号: 500241
• 分子式: C27H36N4O5
• 平均质量: 496.59854
• 单一同位素质量: 496.26857027
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)c1ccccc1OC
• InChI: InChI=1S/C27H36N4O5/c1-30(18-22-19-10-5-4-6-12-21(19)28-29-22)24(32)16-27(20-11-7-8-13-23(20)36-3)17-25(33)31(26(27)34)14-9-15-35-2/h7-8,11,13H,4-6,9-10,12,14-18H2,1-3H3,(H,28,29)
• InChIKey: YHFXJHAPTGYVHB-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-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.420964
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.853992
• LogD (pH = 7.4): 1.8541026
• Log P: 1.8541039
• 摩尔折射率: 136.4952 cm^3
• 极化性: 52.153027 Å^3
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.72
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 8