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

• ChemBase编号: 460334
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(C(=O)N(CC2CN(C3Cc4c(C3)cccc4)CCC2)CCOC)n(ncc1)C
• Canonical SMILES: COCCN(C(=O)c1ccnn1C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H32N4O2/c1-25-22(9-10-24-25)23(28)27(12-13-29-2)17-18-6-5-11-26(16-18)21-14-19-7-3-4-8-20(19)15-21/h3-4,7-10,18,21H,5-6,11-17H2,1-2H3
• InChIKey: OFOVIFWFRIMIEB-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)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-methylpyrazole-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1640439
• LogD (pH = 7.4): 0.14244632
• Log P: 2.2138774
• 摩尔折射率: 127.2719 cm^3
• 极化性: 44.035053 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.96
• LOG S: -3.46
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6