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

• ChemBase编号: 735180
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c2n(c3cc(C(=O)NC)c(cc3)OC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)n1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H22N6O2/c1-20-19(26)15-10-13(4-5-17(15)27-2)24-9-7-22-18(24)16-11-14-12-21-6-3-8-25(14)23-16/h4-5,7,9-11,21H,3,6,8,12H2,1-2H3,(H,20,26)
• InChIKey: WKCFARGPOMBNLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.220173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1796
• LogD (pH = 7.4): -0.5895117
• Log P: 0.8583208
• 摩尔折射率: 134.0996 cm^3
• 极化性: 39.770203 Å^3
• 极化表面积: 86.0 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: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.32
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 4