N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 557278
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C19H21N5O/c1-13-12-21-24(14(2)15-8-9-15)18(13)22-19(25)16-6-3-4-7-17(16)23-11-5-10-20-23/h3-7,10-12,14-15H,8-9H2,1-2H3,(H,22,25)
• InChIKey: JEBWAJFGBUCQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-(pyrazol-1-yl)benzamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.058935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3785589
• LogD (pH = 7.4): 3.3786724
• Log P: 3.3786738
• 摩尔折射率: 109.5119 cm^3
• 极化性: 36.99073 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: 2.39
• LOG S: -3.69
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5