1-methyl-5-phenyl-N-[3-(pyrrolidin-1-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 319127
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)NCCCN1CCCC1
• Canonical SMILES: O=C(c1cc(n(n1)C)c1ccccc1)NCCCN1CCCC1
• InChI: InChI=1S/C18H24N4O/c1-21-17(15-8-3-2-4-9-15)14-16(20-21)18(23)19-10-7-13-22-11-5-6-12-22/h2-4,8-9,14H,5-7,10-13H2,1H3,(H,19,23)
• InChIKey: ALDUJJLWTVKUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-phenyl-N-[3-(pyrrolidin-1-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-phenyl-N-[3-(pyrrolidin-1-yl)propyl]pyrazole-3-carboxamide
• 别名: 1-methyl-5-phenyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.26196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3896573
• LogD (pH = 7.4): 0.07867891
• Log P: 1.9129008
• 摩尔折射率: 104.0037 cm^3
• 极化性: 36.38673 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: 1.58
• LOG S: -2.83
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6