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

• ChemBase编号: 790640
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H22N6O/c1-13(2)15-11-16(22(3)21-15)18(25)24-9-7-23(8-10-24)17-14(12-19)5-4-6-20-17/h4-6,11,13H,7-10H2,1-3H3
• InChIKey: YAOHWOIGRSCYDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9641612
• LogD (pH = 7.4): 1.9651008
• Log P: 1.9651128
• 摩尔折射率: 107.9304 cm^3
• 极化性: 35.50618 Å^3
• 极化表面积: 78.05 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: 0
• Log P: 0.45
• LOG S: -2.32
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 3