1-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 358513
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC1(N2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H33N5O/c1-15(2)16-13-17(23(4)21-16)18(25)20-14-19(7-5-6-8-19)24-11-9-22(3)10-12-24/h13,15H,5-12,14H2,1-4H3,(H,20,25)
• InChIKey: GKQAMGJJLMTYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-{[1-(4-methyl-1-piperazinyl)cyclopentyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.40852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82746696
• LogD (pH = 7.4): 0.94344145
• Log P: 1.9145503
• 摩尔折射率: 112.9789 cm^3
• 极化性: 39.033703 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.04
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5