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

• ChemBase编号: 475596
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)CCn1c(cc2c1cccc2)C)C
• Canonical SMILES: O=C(NC(c1n[nH]c(=O)[nH]1)C)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C16H19N5O2/c1-10-9-12-5-3-4-6-13(12)21(10)8-7-14(22)17-11(2)15-18-16(23)20-19-15/h3-6,9,11H,7-8H2,1-2H3,(H,17,22)(H2,18,19,20,23)
• InChIKey: LWHDBLBGPKSLKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.38265
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3366836
• LogD (pH = 7.4): 1.2975957
• Log P: 1.3372096
• 摩尔折射率: 85.7942 cm^3
• 极化性: 33.733124 Å^3
• 极化表面积: 87.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.64
• LOG S: -2.88
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 5