3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}propan-1-one

• ChemBase编号: 402922
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c12n(cnc2)CCCN(C(=O)CCc2[nH]c(cc2)c2ccc(cc2)Cl)C1
• Canonical SMILES: Clc1ccc(cc1)c1ccc([nH]1)CCC(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C20H21ClN4O/c21-16-4-2-15(3-5-16)19-8-6-17(23-19)7-9-20(26)24-10-1-11-25-14-22-12-18(25)13-24/h2-6,8,12,14,23H,1,7,9-11,13H2
• InChIKey: QAVLTSPULWPYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}propan-1-one
• IUPAC传统名: 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}propan-1-one
• 别名: 8-{3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 16.191332
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8742175
• LogD (pH = 7.4): 2.3168614
• Log P: 2.3493364
• 摩尔折射率: 103.429 cm^3
• 极化性: 40.605793 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.03
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4