4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-propylfuran-2-yl)methyl]piperidine

• ChemBase编号: 529158
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(n(c(nn1)C1CCN(Cc2oc(cc2)CCC)CC1)C)Cn1ncnc1
• Canonical SMILES: CCCc1ccc(o1)CN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C19H27N7O/c1-3-4-16-5-6-17(27-16)11-25-9-7-15(8-10-25)19-23-22-18(24(19)2)12-26-14-20-13-21-26/h5-6,13-15H,3-4,7-12H2,1-2H3
• InChIKey: OPBVDIVRKAACDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-propylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-propylfuran-2-yl)methyl]piperidine
• 别名: 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-propyl-2-furyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4978913
• LogD (pH = 7.4): 0.27460063
• Log P: 1.2180429
• 摩尔折射率: 117.588 cm^3
• 极化性: 38.999363 Å^3
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.09
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 7