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

• ChemBase编号: 640329
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: c1(n(c(nn1)C1CCN(c2ccncc2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: n1ccc(cc1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H22N8/c1-2-16(1)26-17(11-25-13-20-12-21-25)22-23-18(26)14-5-9-24(10-6-14)15-3-7-19-8-4-15/h3-4,7-8,12-14,16H,1-2,5-6,9-11H2
• InChIKey: ZUGNRJMOKYFGTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.57823884
• LogD (pH = 7.4): -0.43515718
• Log P: 0.40568307
• 摩尔折射率: 111.8626 cm^3
• 极化性: 36.514606 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.83
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5