1-methyl-3-(propan-2-yl)-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 517101
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: CC(c1ccccc1n1cccn1)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H23N5O/c1-13(2)16-12-18(23(4)22-16)19(25)21-14(3)15-8-5-6-9-17(15)24-11-7-10-20-24/h5-14H,1-4H3,(H,21,25)
• InChIKey: UILXKJQUOAOMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{1-[2-(pyrazol-1-yl)phenyl]ethyl}pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.487916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9970496
• LogD (pH = 7.4): 2.9971807
• Log P: 2.9971824
• 摩尔折射率: 110.0 cm^3
• 极化性: 37.53135 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.28
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5