N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 793720
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N(CC2OCCC2)CCN(C)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN(CCN(C(=O)c1c[nH]nc1c1ccccc1)CC1CCCO1)C
• InChI: InChI=1S/C19H26N4O2/c1-22(2)10-11-23(14-16-9-6-12-25-16)19(24)17-13-20-21-18(17)15-7-4-3-5-8-15/h3-5,7-8,13,16H,6,9-12,14H2,1-2H3,(H,20,21)
• InChIKey: YZNGEGHTBXDUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-3-phenyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.794146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8085414
• LogD (pH = 7.4): 0.9467067
• Log P: 2.0457315
• 摩尔折射率: 99.6552 cm^3
• 极化性: 38.992176 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.31
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7