N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 511468
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)C)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N(C1Cc2c(C1)cccc2)C)CC(C)C
• InChI: InChI=1S/C20H27N3O/c1-5-23-19(13-17(21-23)10-14(2)3)20(24)22(4)18-11-15-8-6-7-9-16(15)12-18/h6-9,13-14,18H,5,10-12H2,1-4H3
• InChIKey: CCBGWOHLSBPXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-ethyl-N-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-3-isobutyl-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6521118
• LogD (pH = 7.4): 3.65219
• Log P: 3.6521912
• 摩尔折射率: 109.1747 cm^3
• 极化性: 37.09456 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.05
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5