N-[3-(1H-imidazol-1-yl)propyl]-3-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 847478
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(C(=O)N(Cc2ccncc2)CCCn2cncc2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C22H22N6O/c29-22(20-15-25-26-21(20)19-5-2-1-3-6-19)28(16-18-7-9-23-10-8-18)13-4-12-27-14-11-24-17-27/h1-3,5-11,14-15,17H,4,12-13,16H2,(H,25,26)
• InChIKey: HOHOSGXVENWBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-3-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-3-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-3-phenyl-N-(4-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.784065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4397196
• LogD (pH = 7.4): 2.011722
• Log P: 2.0821853
• 摩尔折射率: 112.643 cm^3
• 极化性: 43.39776 Å^3

Provided by Chembridge

• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.52