N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 694336
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCN1CC(CO)CCC1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCN1CCCC(C1)CO)C
• InChI: InChI=1S/C16H28N4O2/c1-3-7-20-11-15(13(2)18-20)16(22)17-6-9-19-8-4-5-14(10-19)12-21/h11,14,21H,3-10,12H2,1-2H3,(H,17,22)
• InChIKey: KWECDHDRSBXGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.475305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.132667
• LogD (pH = 7.4): -0.3695725
• Log P: 0.32498434
• 摩尔折射率: 99.2632 cm^3
• 极化性: 33.34259 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 0.41
• LOG S: -1.8
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7