N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 618908
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(C(=O)NCC2CN(Cc3c4c(non4)ccc3)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)NCC1CCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C17H20N6O2/c1-11-15(20-10-19-11)17(24)18-7-12-5-6-23(8-12)9-13-3-2-4-14-16(13)22-25-21-14/h2-4,10,12H,5-9H2,1H3,(H,18,24)(H,19,20)
• InChIKey: DIBFUYABZFSWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.968187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0744348
• LogD (pH = 7.4): -1.2799332
• Log P: 0.13935418
• 摩尔折射率: 93.7156 cm^3
• 极化性: 35.840523 Å^3
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.72
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5