N-(2,3-dihydro-1H-inden-2-yl)-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 771942
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5O/c25-19(21-17-11-14-5-1-2-6-15(14)12-17)18-13-24(23-22-18)10-8-16-7-3-4-9-20-16/h1-2,5-6,13,16-17,20H,3-4,7-12H2,(H,21,25)
• InChIKey: YFIFKQQWTVXKSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.851175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0341352
• LogD (pH = 7.4): -0.6176788
• Log P: 2.0464075
• 摩尔折射率: 108.6709 cm^3
• 极化性: 37.09855 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.99
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5