4-(4-{1H,7H-imidazo[4,5-f]indazol-6-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase编号: 790153
• 分子式: C15H16N8
• 平均质量: 308.34114
• 单一同位素质量: 308.14979255
• SMILES: c1(c2nc3c([nH]2)cc2c(c3)cn[nH]2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1[nH]c2c(n1)cc1c(c2)[nH]nc1
• InChI: InChI=1S/C15H16N8/c1-3-16-4-2-10(1)23-8-14(21-22-23)15-18-12-5-9-7-17-20-11(9)6-13(12)19-15/h5-8,10,16H,1-4H2,(H,17,20)(H,18,19)
• InChIKey: HPOWDPZCGYFNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1H,7H-imidazo[4,5-f]indazol-6-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC传统名: 4-(4-{1H,7H-imidazo[4,5-f]indazol-6-yl}-1,2,3-triazol-1-yl)piperidine
• 别名: 6-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1,7-dihydroimidazo[4,5-f]indazole

理论计算性质

JChem

• Acid pKa: 9.376514
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5451608
• LogD (pH = 7.4): -1.9275416
• Log P: -0.18686932
• 摩尔折射率: 107.13 cm^3
• 极化性: 35.11784 Å^3
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.44
• LOG S: -1.93
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 2