2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]acetamide

• ChemBase编号: 575225
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1(c(cc(n1)C)N)CC(=O)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NC(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H25N5O/c1-13-4-3-5-16(10-13)22-8-6-15(7-9-22)20-18(24)12-23-17(19)11-14(2)21-23/h3-5,10-11,15H,6-9,12,19H2,1-2H3,(H,20,24)
• InChIKey: DNDLJUVEWJSGSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.402569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8104353
• LogD (pH = 7.4): 1.1135496
• Log P: 1.1189055
• 摩尔折射率: 107.3009 cm^3
• 极化性: 35.902027 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.77
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4