3-(1H-imidazol-2-yl)-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 694915
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1CCCC(C1)c1[nH]ccn1)C)C
• InChI: InChI=1S/C19H25N7O/c1-12-17(13(2)24(3)22-12)15-10-16(25(4)23-15)19(27)26-9-5-6-14(11-26)18-20-7-8-21-18/h7-8,10,14H,5-6,9,11H2,1-4H3,(H,20,21)
• InChIKey: UEBDYYKLOPADLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(1H-imidazol-2-yl)-1-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]piperidine
• 别名: 5-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08412553
• LogD (pH = 7.4): 0.7984319
• Log P: 0.841171
• 摩尔折射率: 126.1572 cm^3
• 极化性: 39.678143 Å^3
• 极化表面积: 84.63 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: -0.89
• LOG S: -2.43
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 3