N-(2-hydroxy-2-phenylethyl)-1-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 486597
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nn(cc1)C(C)C)C(=O)N(CC(c1ccccc1)O)Cc1ccncc1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)c1ccn(n1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-16(2)25-13-10-19(23-25)21(27)24(14-17-8-11-22-12-9-17)15-20(26)18-6-4-3-5-7-18/h3-13,16,20,26H,14-15H2,1-2H3
• InChIKey: FOPFAPQURLCTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-1-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-1-isopropyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-1-isopropyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3496692
• LogD (pH = 7.4): 2.457651
• Log P: 2.4592705
• 摩尔折射率: 115.6594 cm^3
• 极化性: 39.847527 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 0.73
• LOG S: -1.18
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7