N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 368684
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(C(=O)N(CC2CN(C3Cc4c(C3)cccc4)CCC2)CCOC)ncn[nH]1
• Canonical SMILES: COCCN(C(=O)c1ncn[nH]1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H29N5O2/c1-28-10-9-26(21(27)20-22-15-23-24-20)14-16-5-4-8-25(13-16)19-11-17-6-2-3-7-18(17)12-19/h2-3,6-7,15-16,19H,4-5,8-14H2,1H3,(H,22,23,24)
• InChIKey: CYCSWQFZKLXDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2H-1,2,4-triazole-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.046858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7439011
• LogD (pH = 7.4): -0.1475857
• Log P: -0.121581845
• 摩尔折射率: 110.8297 cm^3
• 极化性: 41.40575 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.52
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7