4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 785269
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(C(=O)C2CN(C(=O)CCCn3nc(cc3C)C)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H27N5O2/c1-14-12-15(2)24(21-14)10-5-7-17(25)23-9-4-6-16(13-23)18(26)19-20-8-11-22(19)3/h8,11-12,16H,4-7,9-10,13H2,1-3H3
• InChIKey: IHNNDUNFPZWAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]butan-1-one
• 别名: {1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.694253
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8228594
• LogD (pH = 7.4): 0.8418652
• Log P: 0.84211224
• 摩尔折射率: 111.2309 cm^3
• 极化性: 37.809696 Å^3
• 极化表面积: 73.02 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: 0
• Log P: 1.1
• LOG S: -2.75
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6