N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 783651
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NC(c1ncnn1CC)CC
• Canonical SMILES: CCC(c1ncnn1CC)NC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C18H23N5O/c1-5-14(17-19-10-20-23(17)6-2)22-18(24)16-12(4)13-9-11(3)7-8-15(13)21-16/h7-10,14,21H,5-6H2,1-4H3,(H,22,24)
• InChIKey: OFTGRSRJHDENOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.771337
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.080204
• LogD (pH = 7.4): 3.080242
• Log P: 3.0802426
• 摩尔折射率: 106.8631 cm^3
• 极化性: 36.542534 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 3.04
• LOG S: -4.17
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5