4-chloro-1,5-dimethyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 459211
• 分子式: C17H28ClN5O
• 平均质量: 353.89012
• 单一同位素质量: 353.19823822
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NCC1(N2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C17H28ClN5O/c1-13-14(18)15(20-22(13)3)16(24)19-12-17(6-4-5-7-17)23-10-8-21(2)9-11-23/h4-12H2,1-3H3,(H,19,24)
• InChIKey: BLKCHDZLEZQIAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1,5-dimethyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1,5-dimethyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}pyrazole-3-carboxamide
• 别名: 4-chloro-1,5-dimethyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.900918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8560669
• LogD (pH = 7.4): 0.9184175
• Log P: 1.8091133
• 摩尔折射率: 108.891 cm^3
• 极化性: 37.286846 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 0.01
• LOG S: -3.1
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4