1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 380184
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)c1ncc[nH]1)C(C)C
• InChI: InChI=1S/C17H25N5O/c1-4-22-15(11-14(20-22)12(2)3)17(23)21-9-5-13(6-10-21)16-18-7-8-19-16/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,18,19)
• InChIKey: OXOKILQBTLOJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-(1H-imidazol-2-yl)piperidine
• 别名: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8567716
• LogD (pH = 7.4): 1.5798488
• Log P: 1.6250966
• 摩尔折射率: 101.4439 cm^3
• 极化性: 33.918713 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: -0.04
• LOG S: -2.78
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4