N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 734989
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCN1CCCCC1CO)C
• InChI: InChI=1S/C16H28N4O2/c1-3-6-13-11-15(19(2)18-13)16(22)17-8-10-20-9-5-4-7-14(20)12-21/h11,14,21H,3-10,12H2,1-2H3,(H,17,22)
• InChIKey: NZDDXODMOATDDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.345759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5203104
• LogD (pH = 7.4): 0.23931213
• Log P: 0.9105737
• 摩尔折射率: 98.757 cm^3
• 极化性: 33.34379 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: 0.69
• LOG S: -2.04
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7