1-ethyl-3-(2-methylpropyl)-N-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 650652
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1CCN(CC1)C1CCOCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCN(CC1)C1CCOCC1)CC(C)C
• InChI: InChI=1S/C20H34N4O2/c1-4-24-19(14-17(22-24)13-15(2)3)20(25)21-16-5-9-23(10-6-16)18-7-11-26-12-8-18/h14-16,18H,4-13H2,1-3H3,(H,21,25)
• InChIKey: NTAYMCGXQGMRTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-[1-(oxan-4-yl)piperidin-4-yl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.528184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0402582
• LogD (pH = 7.4): -0.6492902
• Log P: 1.3037173
• 摩尔折射率: 115.8572 cm^3
• 极化性: 40.045204 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.39
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6