6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 680947
• 分子式: C20H22N8O
• 平均质量: 390.44168
• 单一同位素质量: 390.19165736
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C20H22N8O/c1-26-18(11-28-13-21-12-23-28)24-25-19(26)15-5-8-27(9-6-15)20(29)16-3-2-14-4-7-22-17(14)10-16/h2-4,7,10,12-13,15,22H,5-6,8-9,11H2,1H3
• InChIKey: WEGKGUIPZFXWAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 6-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1H-indole
• 别名: 6-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 15.05713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44612753
• LogD (pH = 7.4): 0.44649678
• Log P: 0.4465015
• 摩尔折射率: 122.338 cm^3
• 极化性: 41.420795 Å^3
• 极化表面积: 97.52 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: 1
• Log P: -0.66
• LOG S: -2.79
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 4