N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 384975
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C16H19N5O2/c1-20-13-6-4-3-5-12(13)9-14(20)16(22)17-10-15-19-18-11-21(15)7-8-23-2/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,22)
• InChIKey: SYHSODQSYFBDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-1-methylindole-2-carboxamide
• 别名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.716541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1853055
• LogD (pH = 7.4): 0.18541837
• Log P: 0.1854198
• 摩尔折射率: 88.9446 cm^3
• 极化性: 33.636486 Å^3
• 极化表面积: 73.97 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: 0.14
• LOG S: -2.92
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6