1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}isoquinoline

• ChemBase编号: 397594
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(n(c(nn1)C1CCN(c2c3c(ccn2)cccc3)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1nccc2c1cccc2)Cn1cncn1
• InChI: InChI=1S/C20H22N8/c1-26-18(12-28-14-21-13-23-28)24-25-19(26)16-7-10-27(11-8-16)20-17-5-3-2-4-15(17)6-9-22-20/h2-6,9,13-14,16H,7-8,10-12H2,1H3
• InChIKey: YOMZZUISNBNILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}isoquinoline
• IUPAC传统名: 1-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}isoquinoline
• 别名: 1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}isoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4492907
• LogD (pH = 7.4): 1.4402504
• Log P: 1.5240529
• 摩尔折射率: 121.4151 cm^3
• 极化性: 41.041576 Å^3
• 极化表面积: 77.55 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: 1.05
• LOG S: -2.83
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4