N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 852103
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c1(c2cc(n(n2)C)C(=O)NCCc2nc[nH]c2)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)NCCc1nc[nH]c1)C)C
• InChI: InChI=1S/C16H21N7O/c1-10-15(11(2)22(3)20-10)13-7-14(23(4)21-13)16(24)18-6-5-12-8-17-9-19-12/h7-9H,5-6H2,1-4H3,(H,17,19)(H,18,24)
• InChIKey: AKTJZZSLPNNJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.089756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6783466
• LogD (pH = 7.4): 0.05973891
• Log P: 0.11177832
• 摩尔折射率: 113.9674 cm^3
• 极化性: 34.885498 Å^3
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.23
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 5