5-oxo-1-(prop-2-en-1-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 736032
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)C1CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C17H24N4O2/c1-2-9-21-11-12(10-16(21)22)17(23)18-8-7-15-13-5-3-4-6-14(13)19-20-15/h2,12H,1,3-11H2,(H,18,23)(H,19,20)
• InChIKey: BUQUFQVAYBKKKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(prop-2-en-1-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(prop-2-en-1-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-allyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.420496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.50460935
• LogD (pH = 7.4): 0.50547904
• Log P: 0.5054902
• 摩尔折射率: 89.2234 cm^3
• 极化性: 33.494488 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.62
• LOG S: -2.89
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6