3-(1H-1,3-benzodiazol-2-yl)-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 768680
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: O=C(N(Cc1ccncc1)CCCn1cncc1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H24N6O/c29-22(7-6-21-25-19-4-1-2-5-20(19)26-21)28(16-18-8-10-23-11-9-18)14-3-13-27-15-12-24-17-27/h1-2,4-5,8-12,15,17H,3,6-7,13-14,16H2,(H,25,26)
• InChIKey: KANXWPUZDNRANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-[3-(imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)propanamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.824261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44539377
• LogD (pH = 7.4): 1.247242
• Log P: 1.3215283
• 摩尔折射率: 111.1797 cm^3
• 极化性: 43.850224 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.75
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9