N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 818996
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1cc(Cn2nccc2)ccc1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H22N4O2/c24-18-10-15(13-23(18)17-5-6-17)11-20-19(25)16-4-1-3-14(9-16)12-22-8-2-7-21-22/h1-4,7-9,15,17H,5-6,10-13H2,(H,20,25)
• InChIKey: OKTYSLFFFIYJAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.921451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79783106
• LogD (pH = 7.4): 0.79795307
• Log P: 0.7979547
• 摩尔折射率: 105.9551 cm^3
• 极化性: 35.816006 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.19
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6