2-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}-1-(propan-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 430268
• 分子式: C19H23ClN6
• 平均质量: 370.87912
• 单一同位素质量: 370.16727245
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nn1)N1CCN(CC1)Cc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C19H23ClN6/c1-14(2)26-16-6-4-3-5-15(16)21-19(26)13-24-9-11-25(12-10-24)18-8-7-17(20)22-23-18/h3-8,14H,9-13H2,1-2H3
• InChIKey: NHAQLGKAUHSLCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}-1-(propan-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}-1-isopropyl-1,3-benzodiazole
• 别名: 2-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}-1-isopropyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.333439
• LogD (pH = 7.4): 3.194199
• Log P: 3.230603
• 摩尔折射率: 107.3369 cm^3
• 极化性: 40.975304 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.88
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4