1-methyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 557757
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1ccccc1C)CC1CCCO1)C
• InChI: InChI=1S/C21H29N3O2/c1-4-8-18-13-20(23(3)22-18)21(25)24(15-19-11-7-12-26-19)14-17-10-6-5-9-16(17)2/h5-6,9-10,13,19H,4,7-8,11-12,14-15H2,1-3H3
• InChIKey: DWKJSZNJVRTDKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-(2-methylbenzyl)-3-propyl-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.5

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5519693
• LogD (pH = 7.4): 3.5520566
• Log P: 3.5520577
• 摩尔折射率: 115.4386 cm^3
• 极化性: 39.5492 Å^3
• 极化表面积: 47.36 Å^2