N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 472825
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCN1C(=O)CCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)CCN1CCCC1=O
• InChI: InChI=1S/C22H28N4O2/c1-15-8-9-17(13-16(15)2)26-20-6-3-5-19(18(20)14-23-26)24-21(27)10-12-25-11-4-7-22(25)28/h8-9,13-14,19H,3-7,10-12H2,1-2H3,(H,24,27)
• InChIKey: YGTHGHLICVIMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.476215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3657365
• LogD (pH = 7.4): 2.365816
• Log P: 2.3658173
• 摩尔折射率: 109.9275 cm^3
• 极化性: 42.063572 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.65
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5