N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 512570
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C1CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H21N5O2/c1-11-15(12(2)21-20-11)8-19-17(24)14-7-16(23)22(10-14)9-13-3-5-18-6-4-13/h3-6,14H,7-10H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: GLSVBFGHZCUTHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.729275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.80658984
• LogD (pH = 7.4): -0.69581383
• Log P: -0.6941585
• 摩尔折射率: 90.4563 cm^3
• 极化性: 33.955544 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: -0.81
• LOG S: -0.91
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5