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

• ChemBase编号: 395828
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1ccccc1Cn1cccn1)C(C)C
• InChI: InChI=1S/C20H25N5O/c1-4-25-19(12-18(23-25)15(2)3)20(26)21-13-16-8-5-6-9-17(16)14-24-11-7-10-22-24/h5-12,15H,4,13-14H2,1-3H3,(H,21,26)
• InChIKey: FPGOEUHYHGWLGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.37718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0037353
• LogD (pH = 7.4): 3.0039275
• Log P: 3.0039299
• 摩尔折射率: 125.4841 cm^3
• 极化性: 38.61552 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.73
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7