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

• ChemBase编号: 835786
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C20H30N6O/c1-14(2)19-21-7-9-24(19)11-16-10-18(23-22-16)20(27)25-12-17(13-25)26-8-5-4-6-15(26)3/h7,9-10,14-15,17H,4-6,8,11-13H2,1-3H3,(H,22,23)
• InChIKey: RTRRHYGOPKTBLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.517641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8572725
• LogD (pH = 7.4): 1.6501818
• Log P: 2.1136599
• 摩尔折射率: 106.51 cm^3
• 极化性: 40.24263 Å^3
• 极化表面积: 70.05 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: 1
• Log P: -0.02
• LOG S: -3.19
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5