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

• ChemBase编号: 455388
• 分子式: C24H37N5O2
• 平均质量: 427.58288
• 单一同位素质量: 427.29472545
• SMILES: c1(nn(c(c1)C)C)C(=O)N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1nn(c(c1)C)C)CCN(C)C
• InChI: InChI=1S/C24H37N5O2/c1-19-15-22(25-27(19)4)24(30)29(14-13-26(2)3)17-20-9-8-12-28(16-20)18-21-10-6-7-11-23(21)31-5/h6-7,10-11,15,20H,8-9,12-14,16-18H2,1-5H3
• InChIKey: YZUUUJWTDPIOEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2083874
• LogD (pH = 7.4): 0.31611845
• Log P: 2.3989198
• 摩尔折射率: 137.8761 cm^3
• 极化性: 48.193336 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.28
• LOG S: -1.98
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7