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

• ChemBase编号: 451889
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H21N5O2/c1-26-19(25)15-5-3-14(4-6-15)13-23-10-8-21-18(23)17-11-16-12-20-7-2-9-24(16)22-17/h3-6,8,10-11,20H,2,7,9,12-13H2,1H3
• InChIKey: RJGMXNKNMZSEMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0687517
• LogD (pH = 7.4): 0.56246823
• Log P: 2.0116673
• 摩尔折射率: 120.2023 cm^3
• 极化性: 38.080864 Å^3
• 极化表面积: 73.97 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: 1
• Log P: 0.53
• LOG S: -1.21
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5