1-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 647690
• 分子式: C16H19N7S
• 平均质量: 341.43396
• 单一同位素质量: 341.14226464
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2n3c(=NCC3)sc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1csc2=NCCn12
• InChI: InChI=1S/C16H19N7S/c1-2-17-9-12-8-14(20-23(12)5-1)15-18-3-6-21(15)10-13-11-24-16-19-4-7-22(13)16/h3,6,8,11,17H,1-2,4-5,7,9-10H2
• InChIKey: QBTMQIPSPHERJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2397416
• LogD (pH = 7.4): -1.1138442
• Log P: 0.34742182
• 摩尔折射率: 117.8769 cm^3
• 极化性: 36.611607 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.05
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3