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

• ChemBase编号: 416451
• 分子式: C15H20ClN7O2
• 平均质量: 365.818
• 单一同位素质量: 365.1367006
• SMILES: c12n(nc(c1)CNC(=O)CCc1nc(n[nH]1)Cl)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(CCc1[nH]nc(n1)Cl)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C15H20ClN7O2/c1-10(24)22-5-2-6-23-12(9-22)7-11(21-23)8-17-14(25)4-3-13-18-15(16)20-19-13/h7H,2-6,8-9H2,1H3,(H,17,25)(H,18,19,20)
• InChIKey: XLBPESUJEMDURZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.37556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.92593914
• LogD (pH = 7.4): -0.96789724
• Log P: -0.9253465
• 摩尔折射率: 105.0526 cm^3
• 极化性: 34.91275 Å^3
• 极化表面积: 108.8 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: 2
• Log P: -1.2
• LOG S: -2.15
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5