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

• ChemBase编号: 763194
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCN1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H27N5O/c1-24(18-12-15-6-2-3-7-16(15)13-18)20(26)19-14-25(23-22-19)11-9-17-8-4-5-10-21-17/h2-3,6-7,14,17-18,21H,4-5,8-13H2,1H3
• InChIKey: NYQHLFPAFQKBQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8104872
• LogD (pH = 7.4): -0.39484894
• Log P: 2.422552
• 摩尔折射率: 113.5676 cm^3
• 极化性: 38.939037 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.11
• LOG S: -2.73
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5