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

• ChemBase编号: 866059
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1([nH]c(=O)[nH]n1)C(=O)N(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1n[nH]c(=O)[nH]1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H29N5O3/c1-29-10-9-26(20(27)19-22-21(28)24-23-19)14-15-5-4-8-25(13-15)18-11-16-6-2-3-7-17(16)12-18/h2-3,6-7,15,18H,4-5,8-14H2,1H3,(H2,22,23,24,28)
• InChIKey: RYWAAWYPTKNJOS-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)-5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5417995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5378693
• LogD (pH = 7.4): -0.13223727
• Log P: 0.30427948
• 摩尔折射率: 110.1373 cm^3
• 极化性: 42.133133 Å^3
• 极化表面积: 86.27 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: 2
• Log P: 0.96
• LOG S: -2.93
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 7