methyl 4-methoxy-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)benzoate

• ChemBase编号: 687546
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c2n(c3cc(C(=O)OC)ccc3OC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: COc1ccc(cc1n1ccnc1c1cc2n(n1)CCCNC2)C(=O)OC
• InChI: InChI=1S/C19H21N5O3/c1-26-17-5-4-13(19(25)27-2)10-16(17)23-9-7-21-18(23)15-11-14-12-20-6-3-8-24(14)22-15/h4-5,7,9-11,20H,3,6,8,12H2,1-2H3
• InChIKey: ZZZIIQWODRKQJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2483696
• LogD (pH = 7.4): 0.33969775
• Log P: 1.7874814
• 摩尔折射率: 132.1498 cm^3
• 极化性: 39.523167 Å^3
• 极化表面积: 83.2 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: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.37
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5