3-(1-methyl-1H-pyrrol-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 600000
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C16H15N7O/c1-22-6-2-4-14(22)12-8-13(21-20-12)16(24)18-9-11-10-19-23-7-3-5-17-15(11)23/h2-8,10H,9H2,1H3,(H,18,24)(H,20,21)
• InChIKey: YKLQSGRYIHKKPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.372396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9324977
• LogD (pH = 7.4): 0.9280935
• Log P: 0.9325842
• 摩尔折射率: 100.2234 cm^3
• 极化性: 33.8821 Å^3
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.56
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 4