1-ethyl-3-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 672658
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1(c(nn(c1)CC)C)C(=O)NCCC(N1CCN(CC1)C)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)NCCC(N1CCN(CC1)C)C)C
• InChI: InChI=1S/C16H29N5O/c1-5-21-12-15(14(3)18-21)16(22)17-7-6-13(2)20-10-8-19(4)9-11-20/h12-13H,5-11H2,1-4H3,(H,17,22)
• InChIKey: KSGARQOEVUCBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-3-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]pyrazole-4-carboxamide
• 别名: 1-ethyl-3-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.497514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6316695
• LogD (pH = 7.4): -0.8939159
• Log P: 0.30589923
• 摩尔折射率: 101.63 cm^3
• 极化性: 34.23775 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.98
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6