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

• ChemBase编号: 620231
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H38N4O2/c1-20(2)30-18-24(15-27-30)26(31)29(19-25-9-6-14-32-25)16-22-10-12-28(13-11-22)17-23-8-5-4-7-21(23)3/h4-5,7-8,15,18,20,22,25H,6,9-14,16-17,19H2,1-3H3
• InChIKey: DXJDIVCVJAGRIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32390562
• LogD (pH = 7.4): 1.8081709
• Log P: 3.6163716
• 摩尔折射率: 141.1782 cm^3
• 极化性: 49.635777 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.52
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7