3-chloro-6-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridazine

• ChemBase编号: 604000
• 分子式: C18H19ClN6
• 平均质量: 354.83666
• 单一同位素质量: 354.13597232
• SMILES: n1(c(nnc1)CC1CCN(c2nnc(cc2)Cl)CC1)c1ccccc1
• Canonical SMILES: Clc1ccc(nn1)N1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C18H19ClN6/c19-16-6-7-17(23-21-16)24-10-8-14(9-11-24)12-18-22-20-13-25(18)15-4-2-1-3-5-15/h1-7,13-14H,8-12H2
• InChIKey: PKJRDJLENBVZBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridazine
• IUPAC传统名: 3-chloro-6-{4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridazine
• 别名: 3-chloro-6-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6859634
• LogD (pH = 7.4): 2.6865997
• Log P: 2.6866078
• 摩尔折射率: 113.3492 cm^3
• 极化性: 37.66306 Å^3
• 极化表面积: 59.73 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: 2.45
• LOG S: -3.88
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4