3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 708470
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(C(=O)N2CC(c3n(CC4CC4)ccn3)CCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H23N5O/c1-12-9-15(20-19-12)17(23)22-7-2-3-14(11-22)16-18-6-8-21(16)10-13-4-5-13/h6,8-9,13-14H,2-5,7,10-11H2,1H3,(H,19,20)
• InChIKey: OAFVEKKPZOYSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(5-methyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.847257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3944306
• LogD (pH = 7.4): 1.0309553
• Log P: 1.0612512
• 摩尔折射率: 88.9626 cm^3
• 极化性: 33.19667 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: -0.12
• LOG S: -2.69
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4