3-(methoxymethyl)-1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)piperidine

• ChemBase编号: 524814
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C18H27N5O2/c1-13(2)17-19-6-8-22(17)11-15-9-16(21-20-15)18(24)23-7-4-5-14(10-23)12-25-3/h6,8-9,13-14H,4-5,7,10-12H2,1-3H3,(H,20,21)
• InChIKey: ADNVXNMHQFNRQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)piperidine
• IUPAC传统名: 1-{5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-3-(methoxymethyl)piperidine
• 别名: 1-({5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-3-(methoxymethyl)piperidine

理论计算性质

JChem

• Acid pKa: 9.524447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5792032
• LogD (pH = 7.4): 1.3925742
• Log P: 1.5408833
• 摩尔折射率: 97.4236 cm^3
• 极化性: 36.471825 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -4.17
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4