3-ethyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 692623
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)NCc2c(cc3c(c2)CCC3)OC)c(n[nH]c1)CC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1c[nH]nc1CC
• InChI: InChI=1S/C17H21N3O2/c1-3-15-14(10-19-20-15)17(21)18-9-13-7-11-5-4-6-12(11)8-16(13)22-2/h7-8,10H,3-6,9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: HKMZPTZVFMVVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-ethyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-ethyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.644228
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7579768
• LogD (pH = 7.4): 2.7578921
• Log P: 2.7581396
• 摩尔折射率: 86.8959 cm^3
• 极化性: 32.171444 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.36
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5