N-(oxolan-2-ylmethyl)-3-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 621542
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H22N4O2/c26-21(20-13-19(23-24-20)16-7-2-1-3-8-16)25(15-18-10-6-12-27-18)14-17-9-4-5-11-22-17/h1-5,7-9,11,13,18H,6,10,12,14-15H2,(H,23,24)
• InChIKey: GALFWASBMDHCFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-phenyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.3680525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5176134
• LogD (pH = 7.4): 2.530598
• Log P: 2.5353606
• 摩尔折射率: 103.4471 cm^3
• 极化性: 40.63382 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.99
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6