4-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-imidazole-2-carboxamide

• ChemBase编号: 853037
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(nc(c[nH]1)C)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C16H20N4O2/c1-12-9-18-15(19-12)16(21)20(11-14-3-2-8-22-14)10-13-4-6-17-7-5-13/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,18,19)
• InChIKey: BZAHVFADFDIPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-imidazole-2-carboxamide
• IUPAC传统名: 4-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-imidazole-2-carboxamide
• 别名: 4-methyl-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.231388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4756894
• LogD (pH = 7.4): 0.5853693
• Log P: 0.58707297
• 摩尔折射率: 82.6637 cm^3
• 极化性: 31.474474 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -1.51
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5