3-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 588618
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1([nH]nc(c1)C)C(=O)NCCN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)CCNC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C13H22N4O/c1-10-4-3-6-17(9-10)7-5-14-13(18)12-8-11(2)15-16-12/h8,10H,3-7,9H2,1-2H3,(H,14,18)(H,15,16)
• InChIKey: LQWLFZCZJPNENN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.89142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1929865
• LogD (pH = 7.4): -0.43465856
• Log P: 0.48019013
• 摩尔折射率: 72.8222 cm^3
• 极化性: 27.272642 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.25
• LOG S: -2.55
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4