1-[2-(dimethylamino)ethyl]-5-oxo-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 524161
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(=O)CC(C(=O)NCC2(CC2)Cn2nccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCC1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C17H27N5O2/c1-20(2)8-9-21-11-14(10-15(21)23)16(24)18-12-17(4-5-17)13-22-7-3-6-19-22/h3,6-7,14H,4-5,8-13H2,1-2H3,(H,18,24)
• InChIKey: QHZVQMJDUUIVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.602543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5992236
• LogD (pH = 7.4): -1.8437767
• Log P: -0.7444134
• 摩尔折射率: 102.7934 cm^3
• 极化性: 35.42494 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.05
• LOG S: -2.04
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8