N3-ethyl-N1-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]pyrrolidine-1,3-dicarboxamide

• ChemBase编号: 578317
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N2CC(C(=O)NCC)CC2)c(cc1)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C17H23N7O2/c1-4-18-16(25)13-7-8-24(10-13)17(26)19-14-9-12(6-5-11(14)2)15-20-22-23(3)21-15/h5-6,9,13H,4,7-8,10H2,1-3H3,(H,18,25)(H,19,26)
• InChIKey: XXWMLJYJSLZLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-ethyl-N1-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]pyrrolidine-1,3-dicarboxamide
• IUPAC传统名: N3-ethyl-N1-[2-methyl-5-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]pyrrolidine-1,3-dicarboxamide
• 别名: N~3~-ethyl-N~1~-[2-methyl-5-(2-methyl-2H-tetrazol-5-yl)phenyl]pyrrolidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.250177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7959642
• LogD (pH = 7.4): 1.7959636
• Log P: 1.7959642
• 摩尔折射率: 122.1049 cm^3
• 极化性: 36.767616 Å^3
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.35
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 4