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

• ChemBase编号: 317080
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCN1CCC(CC1)c1ccccc1)C)C
• InChI: InChI=1S/C22H32N4O/c1-17(2)15-20-16-21(25(3)24-20)22(27)23-11-14-26-12-9-19(10-13-26)18-7-5-4-6-8-18/h4-8,16-17,19H,9-15H2,1-3H3,(H,23,27)
• InChIKey: AGJQRBKAJGJZAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4254055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70740205
• LogD (pH = 7.4): 2.4783537
• Log P: 3.248751
• 摩尔折射率: 121.9867 cm^3
• 极化性: 42.23289 Å^3
• 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

Provided by Chembridge

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