N-[2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-(furan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 553775
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: C(=O)(N1C(c2occc2)CCC1)Nc1cc(n2nnnc2)cc(c1C)C
• Canonical SMILES: O=C(N1CCCC1c1ccco1)Nc1cc(cc(c1C)C)n1cnnn1
• InChI: InChI=1S/C18H20N6O2/c1-12-9-14(24-11-19-21-22-24)10-15(13(12)2)20-18(25)23-7-3-5-16(23)17-6-4-8-26-17/h4,6,8-11,16H,3,5,7H2,1-2H3,(H,20,25)
• InChIKey: LMJJITFYMJGEMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-(furan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[2,3-dimethyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]-2-(furan-2-yl)pyrrolidine-1-carboxamide
• 别名: N-[2,3-dimethyl-5-(1H-tetrazol-1-yl)phenyl]-2-(2-furyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.226855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6393142
• LogD (pH = 7.4): 2.6393137
• Log P: 2.6393142
• 摩尔折射率: 100.6231 cm^3
• 极化性: 36.47575 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.37
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3