methyl 4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 432825
• 分子式: C16H17Cl2N3O3
• 平均质量: 370.23048
• 单一同位素质量: 369.06469678
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H17Cl2N3O3/c1-23-16(22)15-11(7-19-20-15)8-21-4-5-24-14(9-21)10-2-3-12(17)13(18)6-10/h2-3,6-7,14H,4-5,8-9H2,1H3,(H,19,20)
• InChIKey: KZFQNIVQSPOACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0947938
• LogD (pH = 7.4): 3.179612
• Log P: 3.181983
• 摩尔折射率: 92.9083 cm^3
• 极化性: 35.71437 Å^3
• 极化表面积: 67.45 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.69
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5