N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase编号: 481807
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C20H27N5O/c1-14(2)11-17(20-21-13-22-24(20)4)23-19(26)9-10-25-15(3)12-16-7-5-6-8-18(16)25/h5-8,12-14,17H,9-11H2,1-4H3,(H,23,26)
• InChIKey: GBYKKZUSNHLDPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(2-methylindol-1-yl)propanamide
• 别名: 3-(2-methyl-1H-indol-1-yl)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.245562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.988788
• LogD (pH = 7.4): 2.988828
• Log P: 2.9888291
• 摩尔折射率: 114.8784 cm^3
• 极化性: 40.518505 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.76
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7