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

• ChemBase编号: 371337
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCCN1CCN(CC1)C
• InChI: InChI=1S/C16H29N5O/c1-4-7-21-14(2)15(13-18-21)16(22)17-6-5-8-20-11-9-19(3)10-12-20/h13H,4-12H2,1-3H3,(H,17,22)
• InChIKey: XCCQTTRLRRSPLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.770477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.377415
• LogD (pH = 7.4): -0.62135994
• Log P: 0.48003775
• 摩尔折射率: 102.2934 cm^3
• 极化性: 34.23935 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: 0.45
• LOG S: -1.83
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7