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

• ChemBase编号: 511965
• 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(Cc2ncccc2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: c1ccc(nc1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C19H24N8/c1-2-8-21-16(3-1)11-25-9-6-15(7-10-25)19-24-23-18(27(19)17-4-5-17)12-26-14-20-13-22-26/h1-3,8,13-15,17H,4-7,9-12H2
• InChIKey: DMVICEJADIMMRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -1.5888244
• LogD (pH = 7.4): 0.01195615
• Log P: 0.32050785
• 摩尔折射率: 115.4545 cm^3
• 极化性: 38.731926 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0

Provided by Chembridge

• Log P: -0.78
• LOG S: -0.19
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0