N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 713777
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(nn(c1)CC)C)C(=O)NCCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: CCn1nc(c(c1)C(=O)NCCC1CCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-3-24-15-19(16(2)22-24)20(25)21-11-9-18-10-12-23(14-18)13-17-7-5-4-6-8-17/h4-8,15,18H,3,9-14H2,1-2H3,(H,21,25)
• InChIKey: IQHRAVYAJQRTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-ethyl-3-methylpyrazole-4-carboxamide
• 别名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.498206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2151574
• LogD (pH = 7.4): 0.053242825
• Log P: 2.1754804
• 摩尔折射率: 113.1583 cm^3
• 极化性: 38.62052 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7