1-(propan-2-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 316881
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C18H24N4O/c1-14(2)22-13-16(12-20-22)18(23)19-11-15-6-5-7-17(10-15)21-8-3-4-9-21/h5-7,10,12-14H,3-4,8-9,11H2,1-2H3,(H,19,23)
• InChIKey: QLLHOBMKFTYIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[3-(1-pyrrolidinyl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.39511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3937037
• LogD (pH = 7.4): 2.4858088
• Log P: 2.4871197
• 摩尔折射率: 104.6861 cm^3
• 极化性: 34.626545 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.39
• LOG S: -3.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5