N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 851938
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H24N6O/c1-23-8-10-24(11-9-23)17-13(4-3-7-19-17)12-20-18(25)16-14-5-2-6-15(14)21-22-16/h3-4,7H,2,5-6,8-12H2,1H3,(H,20,25)(H,21,22)
• InChIKey: HEZWORLTUIBWMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.021888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4296609
• LogD (pH = 7.4): 1.2566446
• Log P: 1.5657973
• 摩尔折射率: 99.5091 cm^3
• 极化性: 36.30686 Å^3
• 极化表面积: 77.15 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: 0.3
• LOG S: -3.25
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4