2-amino-1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 790478
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CN)CCC1
• Canonical SMILES: NCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C17H22N4O/c1-12-4-6-13(7-5-12)15-10-19-20-17(15)14-3-2-8-21(11-14)16(22)9-18/h4-7,10,14H,2-3,8-9,11,18H2,1H3,(H,19,20)
• InChIKey: ISKYFMHSPBMOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-amino-1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}ethanone
• 别名: (2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)amine

理论计算性质

JChem

• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.406337
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3754286
• LogD (pH = 7.4): 0.30872133
• Log P: 1.112558
• 摩尔折射率: 88.1251 cm^3
• 极化性: 34.761475 Å^3

Provided by Chembridge

• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.14