3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

• ChemBase编号: 385024
• 分子式: C24H31FN4O3
• 平均质量: 442.5263432
• 单一同位素质量: 442.23801909
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N(Cc2n[nH]c3c2CCCC3)C)CCC(=O)N1
• InChI: InChI=1S/C24H31FN4O3/c1-29(15-20-17-5-3-4-6-19(17)27-28-20)23(31)10-12-24(11-9-22(30)26-24)14-16-7-8-18(25)21(13-16)32-2/h7-8,13H,3-6,9-12,14-15H2,1-2H3,(H,26,30)(H,27,28)
• InChIKey: QCCDWKOIXGJQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• IUPAC传统名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• 别名: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.346097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3725228
• LogD (pH = 7.4): 2.3726332
• Log P: 2.3726351
• 摩尔折射率: 120.311 cm^3
• 极化性: 45.53263 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.72
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7