4-(5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 669257
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c12n(cnc2)CCCN(C1)Cc1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(s1)CN1CCCn2c(C1)cnc2)(O)C
• InChI: InChI=1S/C17H21N3OS/c1-17(2,21)7-6-15-4-5-16(22-15)12-19-8-3-9-20-13-18-10-14(20)11-19/h4-5,10,13,21H,3,8-9,11-12H2,1-2H3
• InChIKey: PPMCUMBPFOJNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-[5-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)-2-thienyl]-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27599946
• LogD (pH = 7.4): 1.6863972
• Log P: 2.0017245
• 摩尔折射率: 88.0175 cm^3
• 极化性: 34.036285 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.9
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4