2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 322411
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(Cc1n[nH]c(c1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C)C)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C26H29N5O4/c1-19-14-21(29-28-19)18-30(2)23(32)15-26(20-8-4-3-5-9-20)16-24(33)31(25(26)34)12-7-13-35-22-10-6-11-27-17-22/h3-6,8-11,14,17H,7,12-13,15-16,18H2,1-2H3,(H,28,29)
• InChIKey: MQGAISKONPJBEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.482885
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.95375144
• LogD (pH = 7.4): 1.0227982
• Log P: 1.0237727
• 摩尔折射率: 130.4188 cm^3
• 极化性: 49.903522 Å^3
• 极化表面积: 108.49 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: 2.0
• LOG S: -5.75
• 极化表面积: 108.49 Å^2
• 可自由旋转的化学键: 10