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

• ChemBase编号: 589545
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c1(n(c(nn1)C1CCN(c2cc(ncc2)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C19H24N8/c1-14-10-17(4-7-21-14)25-8-5-15(6-9-25)19-24-23-18(27(19)16-2-3-16)11-26-13-20-12-22-26/h4,7,10,12-13,15-16H,2-3,5-6,8-9,11H2,1H3
• InChIKey: ZLVJRXWNMGUQBJ-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}-2-methylpyridine
• IUPAC传统名: 4-{4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyridine
• 别名: 4-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9117995
• LogD (pH = 7.4): -0.7181381
• Log P: 0.5370532
• 摩尔折射率: 116.4541 cm^3
• 极化性: 38.276096 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: 0.19
• LOG S: -3.33
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5