1-{2-[1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 498752
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C20H30N4O2/c1-14-4-5-17-16(13-14)19(22-21-17)20(26)24-11-7-15(8-12-24)6-10-23-9-2-3-18(23)25/h14-15H,2-13H2,1H3,(H,21,22)
• InChIKey: YZZVWGFFQBZKKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-(2-{1-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.263132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4164299
• LogD (pH = 7.4): 1.4164724
• Log P: 1.4165317
• 摩尔折射率: 102.2153 cm^3
• 极化性: 38.32437 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.54
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4