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

• ChemBase编号: 412689
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2CC(C(=O)NCC)CC2)cc(c1)OC
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)Nc1cc(OC)cc(c1)n1nnnc1C
• InChI: InChI=1S/C17H23N7O3/c1-4-18-16(25)12-5-6-23(10-12)17(26)19-13-7-14(9-15(8-13)27-3)24-11(2)20-21-22-24/h7-9,12H,4-6,10H2,1-3H3,(H,18,25)(H,19,26)
• InChIKey: FJTWOBZLKUAOKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.804431
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.114428915
• LogD (pH = 7.4): -0.1144302
• Log P: -0.11442857
• 摩尔折射率: 102.3243 cm^3
• 极化性: 37.554203 Å^3

Provided by Chembridge

• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: -0.13
• LOG S: -3.12