2-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 714120
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(nn(c1)CC)C)c1c(C(=O)N(C(C)C)C(C)C)cccc1
• Canonical SMILES: CCn1nc(c(c1)c1ccccc1C(=O)N(C(C)C)C(C)C)C
• InChI: InChI=1S/C19H27N3O/c1-7-21-12-18(15(6)20-21)16-10-8-9-11-17(16)19(23)22(13(2)3)14(4)5/h8-14H,7H2,1-6H3
• InChIKey: HKOFHWYVCMTMCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-(1-ethyl-3-methylpyrazol-4-yl)-N,N-diisopropylbenzamide
• 别名: 2-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N,N-diisopropylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3807678
• LogD (pH = 7.4): 3.3812613
• Log P: 3.3812678
• 摩尔折射率: 106.6443 cm^3
• 极化性: 37.365097 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: 2.79
• LOG S: -3.87
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5