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

• ChemBase编号: 733933
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(n(c(nn1)C1CCN(C2Cc3c(C2)cccc3)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1Cc2c(C1)cccc2)Cn1cncn1
• InChI: InChI=1S/C20H25N7/c1-25-19(12-27-14-21-13-22-27)23-24-20(25)15-6-8-26(9-7-15)18-10-16-4-2-3-5-17(16)11-18/h2-5,13-15,18H,6-12H2,1H3
• InChIKey: LOVLOKFLAQXEKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9683561
• LogD (pH = 7.4): -0.58420986
• Log P: 1.3794607
• 摩尔折射率: 118.6572 cm^3
• 极化性: 39.46767 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.18
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4