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

• ChemBase编号: 575538
• 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)CCC)n(nc(c1)CCC)C
• Canonical SMILES: CCCN(C(=O)c1cc(nn1C)CCC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H27N3O/c1-4-8-17-14-19(22(3)21-17)20(24)23(11-5-2)18-12-15-9-6-7-10-16(15)13-18/h6-7,9-10,14,18H,4-5,8,11-13H2,1-3H3
• InChIKey: LWZSCXDPUJARLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-N,3-dipropyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-N,5-dipropylpyrazole-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-N,3-dipropyl-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): 3.8876054
• LogD (pH = 7.4): 3.8876932
• Log P: 3.8876944
• 摩尔折射率: 109.1501 cm^3
• 极化性: 37.094746 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.2
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6