3-chloro-4-methoxy-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide

• ChemBase编号: 760351
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c12n(nc(c1)CNC(=O)c1cc(c(cc1)OC)Cl)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C19H25ClN4O2/c1-3-7-23-8-4-9-24-16(13-23)11-15(22-24)12-21-19(25)14-5-6-18(26-2)17(20)10-14/h5-6,10-11H,3-4,7-9,12-13H2,1-2H3,(H,21,25)
• InChIKey: GLKPBGAHSJCKLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-methoxy-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• IUPAC传统名: 3-chloro-4-methoxy-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• 别名: 3-chloro-4-methoxy-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.49774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5752094
• LogD (pH = 7.4): 1.1623577
• Log P: 2.3569038
• 摩尔折射率: 114.8841 cm^3
• 极化性: 39.429577 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.41
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6