4-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)morpholine

• ChemBase编号: 575712
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)N1CCOCC1
• InChI: InChI=1S/C15H21N5O2/c1-11(2)14-16-3-4-20(14)10-12-9-13(18-17-12)15(21)19-5-7-22-8-6-19/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,18)
• InChIKey: WYIXZMJVIOAZHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)morpholine
• IUPAC传统名: 4-{5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}morpholine
• 别名: 4-({5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 9.505263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10264264
• LogD (pH = 7.4): 0.7105866
• Log P: 0.85903925
• 摩尔折射率: 83.3034 cm^3
• 极化性: 30.969828 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.63
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3