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

• ChemBase编号: 687045
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(n(c(nn1)C1CN(C2Cc3c(C2)cccc3)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1Cc2c(C1)cccc2)Cn1cccn1
• InChI: InChI=1S/C21H26N6/c1-25-20(15-27-11-5-9-22-27)23-24-21(25)18-8-4-10-26(14-18)19-12-16-6-2-3-7-17(16)13-19/h2-3,5-7,9,11,18-19H,4,8,10,12-15H2,1H3
• InChIKey: IYNBZTAXAQOGSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1860632
• LogD (pH = 7.4): 0.022192251
• Log P: 2.2218878
• 摩尔折射率: 119.3291 cm^3
• 极化性: 40.347603 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.09
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4