1-(1H-imidazole-2-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 701742
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: C(=O)(c1ncc[nH]1)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(c1ncc[nH]1)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C15H19N5O/c21-15(14-17-6-7-18-14)20-9-1-8-19(10-11-20)12-13-2-4-16-5-3-13/h2-7H,1,8-12H2,(H,17,18)
• InChIKey: SUYKOMLVVAVYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazole-2-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(1H-imidazole-2-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(1H-imidazol-2-ylcarbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 9.824658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8362954
• LogD (pH = 7.4): -0.30179614
• Log P: -0.055806886
• 摩尔折射率: 80.733 cm^3
• 极化性: 30.530401 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: -0.64
• LOG S: -0.74
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3