2-methyl-5-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1H-1,3-benzodiazole

• ChemBase编号: 726576
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCN(CCn3ncnc3)CC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H21N7O/c1-13-20-15-3-2-14(10-16(15)21-13)17(25)23-7-4-22(5-8-23)6-9-24-12-18-11-19-24/h2-3,10-12H,4-9H2,1H3,(H,20,21)
• InChIKey: CMVCYFOBJAKUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1H-1,3-benzodiazole
• 别名: 2-methyl-5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.2029295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0771432
• LogD (pH = 7.4): 0.029698104
• Log P: 0.070742026
• 摩尔折射率: 106.4976 cm^3
• 极化性: 36.529022 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.06
• LOG S: -2.08
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4