1-[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropan-1-one

• ChemBase编号: 658893
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCC(c2c(cn[nH]2)Cc2ccccc2)CC1)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C23H30N6O/c1-16(15-29-18(3)25-17(2)27-29)23(30)28-11-9-20(10-12-28)22-21(14-24-26-22)13-19-7-5-4-6-8-19/h4-8,14,16,20H,9-13,15H2,1-3H3,(H,24,26)
• InChIKey: JPWLYLHRSPNWFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-[4-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-(dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one
• 别名: 4-(4-benzyl-1H-pyrazol-5-yl)-1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.830124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7703633
• LogD (pH = 7.4): 2.7714105
• Log P: 2.7714238
• 摩尔折射率: 130.3394 cm^3
• 极化性: 44.59068 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.25
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6