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

• ChemBase编号: 410656
• 分子式: C18H26N10
• 平均质量: 382.46604
• 单一同位素质量: 382.23419088
• SMILES: c1(n(c(nn1)C1CCN(Cc2ncnn2CC)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H26N10/c1-2-27-16(20-12-22-27)9-25-7-5-14(6-8-25)18-24-23-17(28(18)15-3-4-15)10-26-13-19-11-21-26/h11-15H,2-10H2,1H3
• InChIKey: XEJHKNPXBLOAFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.5559008
• LogD (pH = 7.4): -0.4439542
• Log P: -0.3719768
• 摩尔折射率: 130.2867 cm^3
• 极化性: 39.20214 Å^3
• 极化表面积: 95.37 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: 7
• 质子供体: 0
• Log P: -0.88
• LOG S: -1.54
• 极化表面积: 95.37 Å^2
• 可自由旋转的化学键: 7