N-(2-chloro-4,6-dimethylphenyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 496413
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1c(cc(cc1C)C)Cl
• Canonical SMILES: O=C(Nc1c(C)cc(cc1Cl)C)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H23ClN4O/c1-12-8-13(2)18(16(19)9-12)21-17(24)5-4-14-10-15-11-20-6-3-7-23(15)22-14/h8-10,20H,3-7,11H2,1-2H3,(H,21,24)
• InChIKey: KROPKGYGBCOYSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.015711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.10652268
• LogD (pH = 7.4): 1.5149027
• Log P: 2.7893128
• 摩尔折射率: 109.6326 cm^3
• 极化性: 36.942238 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.33
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4