N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-4-(5-cyanopyridin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 347863
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)Nc1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C19H25N7O/c1-19(2,3)15-11-17(24(4)23-15)22-18(27)26-9-7-25(8-10-26)16-6-5-14(12-20)13-21-16/h5-6,11,13H,7-10H2,1-4H3,(H,22,27)
• InChIKey: PTDFLDZLMPLESJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-4-(5-cyanopyridin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(5-tert-butyl-2-methylpyrazol-3-yl)-4-(5-cyanopyridin-2-yl)piperazine-1-carboxamide
• 别名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-4-(5-cyanopyridin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.22988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7432225
• LogD (pH = 7.4): 2.7439318
• Log P: 2.7439415
• 摩尔折射率: 116.2685 cm^3
• 极化性: 38.682995 Å^3
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.61
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 3