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

• ChemBase编号: 827601
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCCN1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-4-25-17(3)20(16(2)23-25)21(26)22-12-15-24-13-10-19(11-14-24)18-8-6-5-7-9-18/h5-9,19H,4,10-15H2,1-3H3,(H,22,26)
• InChIKey: FNUHPYMAWZPBSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.830376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08872037
• LogD (pH = 7.4): 1.6824315
• Log P: 2.4529953
• 摩尔折射率: 118.231 cm^3
• 极化性: 40.30917 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: 2.64
• LOG S: -4.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6