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

• ChemBase编号: 834058
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(n(nc(c1)C)C)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C25H36N4O2/c1-19-7-4-5-8-22(19)17-28-12-10-21(11-13-28)16-29(18-23-9-6-14-31-23)25(30)24-15-20(2)26-27(24)3/h4-5,7-8,15,21,23H,6,9-14,16-18H2,1-3H3
• InChIKey: XGXGZXMWRAAVEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39821398
• LogD (pH = 7.4): 1.0861579
• Log P: 2.89436
• 摩尔折射率: 136.4798 cm^3
• 极化性: 47.714905 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.77
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7