2-(3,4-dichlorophenyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}morpholine

• ChemBase编号: 624232
• 分子式: C18H22Cl2N4O
• 平均质量: 381.29948
• 单一同位素质量: 380.1170667
• SMILES: n1n2c(cc1CN1CC(c3cc(c(cc3)Cl)Cl)OCC1)CNCCC2
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H22Cl2N4O/c19-16-3-2-13(8-17(16)20)18-12-23(6-7-25-18)11-14-9-15-10-21-4-1-5-24(15)22-14/h2-3,8-9,18,21H,1,4-7,10-12H2
• InChIKey: HWYYAYFAUUNFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}morpholine
• 别名: 2-{[2-(3,4-dichlorophenyl)-4-morpholinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4202484
• LogD (pH = 7.4): 1.3058572
• Log P: 2.5645883
• 摩尔折射率: 111.9707 cm^3
• 极化性: 39.28254 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.44
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 3