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

• ChemBase编号: 566233
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: c1(c2n(c3c(C(=O)NC)cc(cc3)Cl)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CNC(=O)c1cc(Cl)ccc1n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H19ClN6O/c1-20-18(26)14-9-12(19)3-4-16(14)24-8-6-22-17(24)15-10-13-11-21-5-2-7-25(13)23-15/h3-4,6,8-10,21H,2,5,7,11H2,1H3,(H,20,26)
• InChIKey: UKPVIHHRLUBUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)benzamide
• IUPAC传统名: 5-chloro-N-methyl-2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)benzamide
• 别名: 5-chloro-N-methyl-2-[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: 14.755251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4172889
• LogD (pH = 7.4): 0.17221792
• Log P: 1.6200367
• 摩尔折射率: 132.4412 cm^3
• 极化性: 39.117577 Å^3
• 极化表面积: 76.77 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: 2
• Log P: 1.19
• LOG S: -2.92
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 3