2-{4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 554387
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H19N7O/c1-24-7-3-5-17(24)15-12-16(23-22-15)19(27)26-10-8-25(9-11-26)18-14(13-20)4-2-6-21-18/h2-7,12H,8-11H2,1H3,(H,22,23)
• InChIKey: VXZQWDPUDNRFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-(4-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-1-piperazinyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.345864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7222325
• LogD (pH = 7.4): 1.7183987
• Log P: 1.7231814
• 摩尔折射率: 103.2187 cm^3
• 极化性: 38.69521 Å^3
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -3.1
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 3