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

• ChemBase编号: 669511
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(C(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)n(ncc1)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1ccnn1C)CCN(C)C
• InChI: InChI=1S/C23H35N5O2/c1-25(2)14-15-28(23(29)21-11-12-24-26(21)3)17-19-8-7-13-27(16-19)18-20-9-5-6-10-22(20)30-4/h5-6,9-12,19H,7-8,13-18H2,1-4H3
• InChIKey: KOMLSDSLVYFMJJ-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-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-2-methylpyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9289587
• LogD (pH = 7.4): -0.4107203
• Log P: 1.7335094
• 摩尔折射率: 132.9759 cm^3
• 极化性: 46.427876 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: 3.01
• LOG S: -1.04
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7