3-[2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethyl]-1H-indole

• ChemBase编号: 408134
• 分子式: C23H29N7
• 平均质量: 403.52326
• 单一同位素质量: 403.24844396
• SMILES: n1(c(nnc1C1CCN(CCc2c[nH]c3c2cccc3)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CCc1c[nH]c2c1cccc2)Cn1ccnc1C
• InChI: InChI=1S/C23H29N7/c1-17-24-10-14-30(17)16-22-26-27-23(28(22)2)18-7-11-29(12-8-18)13-9-19-15-25-21-6-4-3-5-20(19)21/h3-6,10,14-15,18,25H,7-9,11-13,16H2,1-2H3
• InChIKey: LKDIQMHLVVHBPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.164698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4573085
• LogD (pH = 7.4): -0.23265517
• Log P: 1.8654975
• 摩尔折射率: 120.9786 cm^3
• 极化性: 46.298428 Å^3
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.77
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 6