3,4,7-trimethyl-2-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 591855
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC(n2cnnc2)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C19H23N5O/c1-12-4-5-13(2)17-16(12)14(3)18(22-17)19(25)23-8-6-15(7-9-23)24-10-20-21-11-24/h4-5,10-11,15,22H,6-9H2,1-3H3
• InChIKey: LSUSTLXGMWAJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]-1H-indole
• 别名: 3,4,7-trimethyl-2-{[4-(4H-1,2,4-triazol-4-yl)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.201197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7846406
• LogD (pH = 7.4): 1.784899
• Log P: 1.7849023
• 摩尔折射率: 100.6061 cm^3
• 极化性: 37.668736 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.33
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2