N-cyclopropyl-3-phenyl-N-(3-phenylprop-2-yn-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 655667
• 分子式: C22H19N3O
• 平均质量: 341.40576
• 单一同位素质量: 341.15281224
• SMILES: c1(C(=O)N(C2CC2)CC#Cc2ccccc2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N(C1CC1)CC#Cc1ccccc1
• InChI: InChI=1S/C22H19N3O/c26-22(20-16-23-24-21(20)18-11-5-2-6-12-18)25(19-13-14-19)15-7-10-17-8-3-1-4-9-17/h1-6,8-9,11-12,16,19H,13-15H2,(H,23,24)
• InChIKey: GMIIFMPZKWKGST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-phenyl-N-(3-phenylprop-2-yn-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-3-phenyl-N-(3-phenylprop-2-yn-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-cyclopropyl-3-phenyl-N-(3-phenylprop-2-yn-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.715801
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2723503
• LogD (pH = 7.4): 4.272171
• Log P: 4.2723794
• 摩尔折射率: 100.8371 cm^3
• 极化性: 39.773106 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.69
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6