N-ethyl-1,5-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 451134
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(nn(c(c1)C)C)C(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)c1nn(c(c1)C)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H34N4O/c1-5-27(23(28)22-16-19(3)25(4)24-22)17-20-10-13-26(14-11-20)15-12-21-9-7-6-8-18(21)2/h6-9,16,20H,5,10-15,17H2,1-4H3
• InChIKey: SUWZAKQTFQJFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1,5-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-ethyl-1,5-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyrazole-3-carboxamide
• 别名: N-ethyl-1,5-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33560333
• LogD (pH = 7.4): 1.7745143
• Log P: 3.6552806
• 摩尔折射率: 128.0374 cm^3
• 极化性: 44.002728 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6