2-{2-methyl-3-[({2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)methyl]-1H-indol-1-yl}acetamide

• ChemBase编号: 508689
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: n1(c(c(c2c1cccc2)CNCCc1nc(n[nH]1)c1ccncc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C21H23N7O/c1-14-17(16-4-2-3-5-18(16)28(14)13-19(22)29)12-24-11-8-20-25-21(27-26-20)15-6-9-23-10-7-15/h2-7,9-10,24H,8,11-13H2,1H3,(H2,22,29)(H,25,26,27)
• InChIKey: SICIFXRXKQMMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-3-[({2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)methyl]-1H-indol-1-yl}acetamide
• IUPAC传统名: 2-{2-methyl-3-[({2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}amino)methyl]indol-1-yl}acetamide
• 别名: 2-[2-methyl-3-({[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.162366
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6934996
• LogD (pH = 7.4): -0.6080092
• Log P: 1.1653366
• 摩尔折射率: 123.1004 cm^3
• 极化性: 44.0603 Å^3
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.24
• LOG S: -3.1
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 8