3-methyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridazine

• ChemBase编号: 721314
• 分子式: C16H21N9
• 平均质量: 339.39824
• 单一同位素质量: 339.19199172
• SMILES: c1(n(c(nn1)C1CCN(c2nnc(cc2)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C16H21N9/c1-12-3-4-14(20-19-12)24-7-5-13(6-8-24)16-22-21-15(23(16)2)9-25-11-17-10-18-25/h3-4,10-11,13H,5-9H2,1-2H3
• InChIKey: FIGBWHMKOBRJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridazine
• 别名: 3-methyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.3485751
• LogD (pH = 7.4): -0.31427804
• Log P: -0.31382373
• 摩尔折射率: 109.4197 cm^3
• 极化性: 34.470303 Å^3
• 极化表面积: 90.44 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: 0
• Log P: -0.84
• LOG S: -2.27
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 4