N-cyclopropyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]butanamide

• ChemBase编号: 385167
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N(Cc1c(n(nc1C)C)C)C1CC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H28N4O2/c1-5-20(26-12-16-8-6-7-9-18(16)21(26)27)22(28)25(17-10-11-17)13-19-14(2)23-24(4)15(19)3/h6-9,17,20H,5,10-13H2,1-4H3
• InChIKey: FRNLTSIKRMTZDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]butanamide
• IUPAC传统名: N-cyclopropyl-2-(1-oxo-3H-isoindol-2-yl)-N-[(trimethylpyrazol-4-yl)methyl]butanamide
• 别名: N-cyclopropyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]butanamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.2518635
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1789029
• LogD (pH = 7.4): 2.180948
• Log P: 2.1809742
• 摩尔折射率: 120.6709 cm^3
• 极化性: 41.16909 Å^3
• 极化表面积: 58.44 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.2
• 极化表面积: 58.44 Å^2