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

• ChemBase编号: 738006
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C18H23N3O2/c1-12(2)21-11-16(10-20-21)18(22)19-9-15-7-13-5-4-6-14(13)8-17(15)23-3/h7-8,10-12H,4-6,9H2,1-3H3,(H,19,22)
• InChIKey: ZEAVYWWQKDBNOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.348691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8232803
• LogD (pH = 7.4): 2.823292
• Log P: 2.8232925
• 摩尔折射率: 102.0609 cm^3
• 极化性: 34.00994 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 3.23
• LOG S: -4.24
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5