N-(butan-2-yl)-5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 735711
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c2cc(C(=O)N(Cc3cnccc3)C(CC)C)n[nH]2)c(n(nc1)C)C
• Canonical SMILES: CCC(N(C(=O)c1n[nH]c(c1)c1cnn(c1C)C)Cc1cccnc1)C
• InChI: InChI=1S/C19H24N6O/c1-5-13(2)25(12-15-7-6-8-20-10-15)19(26)18-9-17(22-23-18)16-11-21-24(4)14(16)3/h6-11,13H,5,12H2,1-4H3,(H,22,23)
• InChIKey: WRCITSYDLMUNGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,5-dimethylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(sec-butyl)-1H-pyrazole-3-carboxamide
• 别名: N-(sec-butyl)-1',5'-dimethyl-N-(pyridin-3-ylmethyl)-1'H,2H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6968355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.886219
• LogD (pH = 7.4): 1.9554821
• Log P: 1.9586265
• 摩尔折射率: 113.4591 cm^3
• 极化性: 39.15697 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.88
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6