N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 782086
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C21H20N6O/c28-21(20-14-19(25-26-20)17-6-9-22-10-7-17)24-18(16-4-2-1-3-5-16)8-12-27-13-11-23-15-27/h1-7,9-11,13-15,18H,8,12H2,(H,24,28)(H,25,26)
• InChIKey: UGXHZTCZSNJVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)-1-phenylpropyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.33226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2964897
• LogD (pH = 7.4): 1.7645838
• Log P: 1.8382773
• 摩尔折射率: 107.294 cm^3
• 极化性: 41.558292 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.87
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7