1-ethyl-5-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 652490
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-3-24-16(2)19(14-22-24)20(25)21-11-13-23-12-7-10-18(15-23)17-8-5-4-6-9-17/h4-6,8-9,14,18H,3,7,10-13,15H2,1-2H3,(H,21,25)
• InChIKey: CSIBGBSDTZNVDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2498013
• LogD (pH = 7.4): 1.5243093
• Log P: 2.399579
• 摩尔折射率: 113.5625 cm^3
• 极化性: 38.54622 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6