N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-indole-6-carboxamide

• ChemBase编号: 637659
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1cc2[nH]ccc2cc1)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)[nH]cc2)Cc1nncn1C(C)C
• InChI: InChI=1S/C16H19N5O/c1-11(2)21-10-18-19-15(21)9-20(3)16(22)13-5-4-12-6-7-17-14(12)8-13/h4-8,10-11,17H,9H2,1-3H3
• InChIKey: VTCVVHGSLNCXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-indole-6-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1H-indole-6-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0537615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0856649
• LogD (pH = 7.4): 1.0857757
• Log P: 1.0857772
• 摩尔折射率: 87.191 cm^3
• 极化性: 33.017723 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.84
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4