3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 834791
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(C2CN(C(=O)CCc3n[nH]c(c3C)C)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H25N5O/c1-12-13(2)19-20-15(12)6-7-16(23)22-9-4-5-14(11-22)17-18-8-10-21(17)3/h8,10,14H,4-7,9,11H2,1-3H3,(H,19,20)
• InChIKey: VXIAEOMSUULZOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55831236
• LogD (pH = 7.4): 1.2101476
• Log P: 1.2409353
• 摩尔折射率: 90.9711 cm^3
• 极化性: 34.049232 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.16
• LOG S: -2.49
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4