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

• ChemBase编号: 587029
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCCC1CN(C(C)C)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCC1CCCN(C1)C(C)C)C
• InChI: InChI=1S/C17H30N4O/c1-5-21-16(11-14(4)19-21)17(22)18-9-8-15-7-6-10-20(12-15)13(2)3/h11,13,15H,5-10,12H2,1-4H3,(H,18,22)
• InChIKey: CHVDDUAPAIRQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(1-isopropylpiperidin-3-yl)ethyl]-5-methylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-[2-(1-isopropylpiperidin-3-yl)ethyl]-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.441612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8684475
• LogD (pH = 7.4): -0.93618244
• Log P: 1.58896
• 摩尔折射率: 102.1916 cm^3
• 极化性: 34.5523 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6