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

• ChemBase编号: 335019
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H23N5O/c1-12-10-15(20-19-12)17(23)21-7-4-14(5-8-21)16-18-6-9-22(16)11-13-2-3-13/h6,9-10,13-14H,2-5,7-8,11H2,1H3,(H,19,20)
• InChIKey: HOIKRJZTOGURQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22480801
• LogD (pH = 7.4): 0.8733159
• Log P: 0.9053438
• 摩尔折射率: 89.1166 cm^3
• 极化性: 33.19676 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: -0.16
• LOG S: -2.66
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4