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

• ChemBase编号: 329894
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(c(c2c1cccc2)CNC(c1ncnn1C)CC(C)C)C)CC(=O)N
• Canonical SMILES: CC(CC(c1ncnn1C)NCc1c(C)n(c2c1cccc2)CC(=O)N)C
• InChI: InChI=1S/C20H28N6O/c1-13(2)9-17(20-23-12-24-25(20)4)22-10-16-14(3)26(11-19(21)27)18-8-6-5-7-15(16)18/h5-8,12-13,17,22H,9-11H2,1-4H3,(H2,21,27)
• InChIKey: ZLUQXSGWLQEUHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.920288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.036821306
• LogD (pH = 7.4): 1.6403408
• Log P: 2.0864892
• 摩尔折射率: 118.5303 cm^3
• 极化性: 42.039734 Å^3
• 极化表面积: 90.76 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: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.24
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 8