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

• ChemBase编号: 600759
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-12(2)16-10-17(22(3)21-16)19(23)20-11-15-8-13-6-5-7-14(13)9-18(15)24-4/h8-10,12H,5-7,11H2,1-4H3,(H,20,23)
• InChIKey: OVWFIMHYKMIBMR-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-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methylpyrazole-3-carboxamide
• 别名: 3-isopropyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.364357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3447268
• LogD (pH = 7.4): 3.3448021
• Log P: 3.344803
• 摩尔折射率: 106.5639 cm^3
• 极化性: 35.77139 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: 3.07
• LOG S: -4.21
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5