N3-ethyl-N1-(3-methylcinnolin-5-yl)pyrrolidine-1,3-dicarboxamide

• ChemBase编号: 462329
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C(=O)(N1CC(C(=O)NCC)CC1)Nc1c2c(nnc(c2)C)ccc1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C17H21N5O2/c1-3-18-16(23)12-7-8-22(10-12)17(24)19-14-5-4-6-15-13(14)9-11(2)20-21-15/h4-6,9,12H,3,7-8,10H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: XNFUEXPUHWKJFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-ethyl-N1-(3-methylcinnolin-5-yl)pyrrolidine-1,3-dicarboxamide
• IUPAC传统名: N3-ethyl-N1-(3-methylcinnolin-5-yl)pyrrolidine-1,3-dicarboxamide
• 别名: N~3~-ethyl-N~1~-(3-methylcinnolin-5-yl)pyrrolidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.532271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18912181
• LogD (pH = 7.4): 0.19196899
• Log P: 0.1920085
• 摩尔折射率: 92.8616 cm^3
• 极化性: 35.367203 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.43
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3