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

• ChemBase编号: 731816
• 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(c2nnccc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cccnn1)Cn1cncn1
• InChI: InChI=1S/C16H21N9/c1-2-25-15(10-24-12-17-11-19-24)21-22-16(25)13-5-8-23(9-6-13)14-4-3-7-18-20-14/h3-4,7,11-13H,2,5-6,8-10H2,1H3
• InChIKey: PTNGGRDGBFCGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridazine
• IUPAC传统名: 3-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridazine
• 别名: 3-{4-[4-ethyl-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): -0.10438745
• LogD (pH = 7.4): -0.088590704
• Log P: -0.08838595
• 摩尔折射率: 109.5768 cm^3
• 极化性: 34.544243 Å^3
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.33
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5