N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase编号: 831981
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1(c(NC(=O)CC2CCN(CC2)CCC)ccn1)C(C(C)C)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)Nc1ccnn1C(C(C)C)C
• InChI: InChI=1S/C18H32N4O/c1-5-10-21-11-7-16(8-12-21)13-18(23)20-17-6-9-19-22(17)15(4)14(2)3/h6,9,14-16H,5,7-8,10-13H2,1-4H3,(H,20,23)
• InChIKey: ATBKAFWBTXKZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-2-(1-propylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.5200615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39706057
• LogD (pH = 7.4): 1.0011067
• Log P: 2.9435432
• 摩尔折射率: 106.8147 cm^3
• 极化性: 36.67494 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7