4-chloro-1,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 617654
• 分子式: C14H24ClN5O
• 平均质量: 313.82626
• 单一同位素质量: 313.16693809
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C14H24ClN5O/c1-11-12(15)13(19(3)17-11)14(21)16-5-4-6-20-9-7-18(2)8-10-20/h4-10H2,1-3H3,(H,16,21)
• InChIKey: YIMKEBIKFBJNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2,5-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrazole-3-carboxamide
• 别名: 4-chloro-1,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.35265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.811394
• LogD (pH = 7.4): -1.0573431
• Log P: 0.056562044
• 摩尔折射率: 97.1449 cm^3
• 极化性: 32.50397 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: -0.71
• LOG S: -2.19
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5