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

• ChemBase编号: 761088
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCN1CCC(CC1)c1ccccc1)C(C)C
• InChI: InChI=1S/C22H32N4O/c1-4-26-21(16-20(24-26)17(2)3)22(27)23-12-15-25-13-10-19(11-14-25)18-8-6-5-7-9-18/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,23,27)
• InChIKey: FGEYWNRRYQGQFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.3987465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8775183
• LogD (pH = 7.4): 2.6483305
• Log P: 3.4169574
• 摩尔折射率: 122.1602 cm^3
• 极化性: 42.23247 Å^3

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.97