N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-4-chloro-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 608836
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NCCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C)NCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H25ClN4O/c1-14-17(20)18(23(2)22-14)19(25)21-10-8-16-9-11-24(13-16)12-15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3,(H,21,25)
• InChIKey: GJHPMEYVSYULMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-4-chloro-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-4-chloro-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-4-chloro-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.353214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0478066
• LogD (pH = 7.4): 0.22048278
• Log P: 2.3427181
• 摩尔折射率: 113.092 cm^3
• 极化性: 38.69743 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6