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

• ChemBase编号: 560945
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CCN)CCC1
• Canonical SMILES: NCCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C18H24N4O/c1-13-4-6-14(7-5-13)16-11-20-21-18(16)15-3-2-10-22(12-15)17(23)8-9-19/h4-7,11,15H,2-3,8-10,12,19H2,1H3,(H,20,21)
• InChIKey: OKLATHUQZLXWEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.40634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.584547
• LogD (pH = 7.4): -0.36174423
• Log P: 1.3495708
• 摩尔折射率: 92.8245 cm^3
• 极化性: 36.60694 Å^3
• 极化表面积: 75.01 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: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.38
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4