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

• ChemBase编号: 786888
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: c1(n(c(nn1)C1CCN(CC1)C(C)C)C1CC1)Cn1ncnc1
• Canonical SMILES: CC(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1)C
• InChI: InChI=1S/C16H25N7/c1-12(2)21-7-5-13(6-8-21)16-20-19-15(23(16)14-3-4-14)9-22-11-17-10-18-22/h10-14H,3-9H2,1-2H3
• InChIKey: WLISEZGXVLCOQE-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-(propan-2-yl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-isopropylpiperidine
• 别名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-isopropylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7050507
• LogD (pH = 7.4): -1.1199068
• Log P: 0.5056183
• 摩尔折射率: 102.6884 cm^3
• 极化性: 33.723984 Å^3
• 极化表面积: 64.66 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: 0.16
• LOG S: -1.94
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5