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

• ChemBase编号: 673576
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC(c1ncnn1CC)CC
• Canonical SMILES: CCC(c1ncnn1CC)NC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C18H23N5O2/c1-5-14(17-19-11-20-23(17)6-2)21-18(24)16-10-12-9-13(25-4)7-8-15(12)22(16)3/h7-11,14H,5-6H2,1-4H3,(H,21,24)
• InChIKey: YVKHMHNNAQFOMS-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]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.897517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1193662
• LogD (pH = 7.4): 2.119404
• Log P: 2.1194046
• 摩尔折射率: 108.1406 cm^3
• 极化性: 37.29116 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: 1.45
• LOG S: -2.93
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6