5-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 574528
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NC1CCN(CC1)C1CCOCC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C18H30N4O2/c1-3-8-22-14(2)17(13-19-22)18(23)20-15-4-9-21(10-5-15)16-6-11-24-12-7-16/h13,15-16H,3-12H2,1-2H3,(H,20,23)
• InChIKey: ITDNSKYXWPRQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-1-propyl-N-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.874977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7853546
• LogD (pH = 7.4): -1.3612642
• Log P: 0.5423061
• 摩尔折射率: 107.2854 cm^3
• 极化性: 36.368202 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.96
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5