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

• ChemBase编号: 676113
• 分子式: C16H20ClN5O2
• 平均质量: 349.8153
• 单一同位素质量: 349.13055259
• SMILES: c1(C(=O)C2CN(C(=O)CCn3ncc(c3)Cl)CCC2)n(ccn1)C
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C16H20ClN5O2/c1-20-8-5-18-16(20)15(24)12-3-2-6-21(10-12)14(23)4-7-22-11-13(17)9-19-22/h5,8-9,11-12H,2-4,6-7,10H2,1H3
• InChIKey: ODJXRNYLEWUCLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• 别名: {1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.694241
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81035835
• LogD (pH = 7.4): 0.82635564
• Log P: 0.8265642
• 摩尔折射率: 101.5395 cm^3
• 极化性: 34.40672 Å^3
• 极化表面积: 73.02 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: 0
• Log P: 0.91
• LOG S: -2.53
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5