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

• ChemBase编号: 356660
• 分子式: C21H22N8O
• 平均质量: 402.45238
• 单一同位素质量: 402.19165736
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C21H22N8O/c1-15-24-17-4-2-3-5-19(17)29(15)14-16-12-18(26-25-16)21(30)28-10-8-27(9-11-28)20-13-22-6-7-23-20/h2-7,12-13H,8-11,14H2,1H3,(H,25,26)
• InChIKey: KQGJMNHHSIDZFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.486741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48282677
• LogD (pH = 7.4): 1.1111141
• Log P: 1.1360983
• 摩尔折射率: 113.5315 cm^3
• 极化性: 42.991104 Å^3
• 极化表面积: 95.83 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: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: -4.83
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4