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

• ChemBase编号: 456663
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(C(=O)C2CN(C(=O)CCc3n[nH]c(c3C)C)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H25N5O2/c1-12-13(2)20-21-15(12)6-7-16(24)23-9-4-5-14(11-23)17(25)18-19-8-10-22(18)3/h8,10,14H,4-7,9,11H2,1-3H3,(H,20,21)
• InChIKey: LIOPFEHRHWCWMO-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-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• 别名: {1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.414182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.036633
• LogD (pH = 7.4): 1.0528517
• Log P: 1.053063
• 摩尔折射率: 96.4104 cm^3
• 极化性: 35.975616 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.52
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5