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

• ChemBase编号: 676916
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCCN1CCN(CC1)C)C
• InChI: InChI=1S/C16H29N5O/c1-4-6-14-13-15(20(3)18-14)16(22)17-7-5-8-21-11-9-19(2)10-12-21/h13H,4-12H2,1-3H3,(H,17,22)
• InChIKey: PZUPZLKDPPGLLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.277925
• LogD (pH = 7.4): -0.5253032
• Log P: 0.59762186
• 摩尔折射率: 101.568 cm^3
• 极化性: 34.23895 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.61
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7