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

• ChemBase编号: 710789
• 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)NCC1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC1(CCN(CC1)C)c1ccccc1)C)C
• InChI: InChI=1S/C22H32N4O/c1-17(2)14-19-15-20(26(4)24-19)21(27)23-16-22(10-12-25(3)13-11-22)18-8-6-5-7-9-18/h5-9,15,17H,10-14,16H2,1-4H3,(H,23,27)
• InChIKey: WTDMPUMRUOFNIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.430751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17680869
• LogD (pH = 7.4): 1.4693913
• Log P: 2.958129
• 摩尔折射率: 121.9442 cm^3
• 极化性: 42.309464 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: 2.63
• LOG S: -4.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6