N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 353331
• 分子式: C25H39N5O2
• 平均质量: 441.60946
• 单一同位素质量: 441.31037551
• SMILES: c1(C(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)cn(nc1)C(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1cnn(c1)C(C)C)CCN(C)C
• InChI: InChI=1S/C25H39N5O2/c1-20(2)30-19-23(15-26-30)25(31)29(14-13-27(3)4)17-21-9-8-12-28(16-21)18-22-10-6-7-11-24(22)32-5/h6-7,10-11,15,19-21H,8-9,12-14,16-18H2,1-5H3
• InChIKey: DQCJFXVUMCCEJJ-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-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-isopropyl-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)pyrazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-isopropyl-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.032957
• LogD (pH = 7.4): 0.49036387
• Log P: 2.5868912
• 摩尔折射率: 142.2658 cm^3
• 极化性: 50.110493 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.56
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7