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

• ChemBase编号: 397099
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: c12n(cnc2)CCCN(C1)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C15H17N3OS/c19-6-1-3-13-7-15(20-11-13)10-17-4-2-5-18-12-16-8-14(18)9-17/h7-8,11-12,19H,2,4-6,9-10H2
• InChIKey: VTRCHZSVEJBSLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.66181266
• LogD (pH = 7.4): 0.7962032
• Log P: 1.1721332
• 摩尔折射率: 79.1764 cm^3
• 极化性: 30.348475 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: 0.75
• LOG S: -0.93
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4