2-(propan-2-yl)-4-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-1,3-thiazole

• ChemBase编号: 677806
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1nc(sc1)C(C)C
• Canonical SMILES: CC(c1scc(n1)CCn1ccnc1c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C18H24N6S/c1-13(2)18-21-14(12-25-18)4-8-23-9-6-20-17(23)16-10-15-11-19-5-3-7-24(15)22-16/h6,9-10,12-13,19H,3-5,7-8,11H2,1-2H3
• InChIKey: TXMVXKUVPCAIJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-4-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-1,3-thiazole
• IUPAC传统名: 2-isopropyl-4-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]-1,3-thiazole
• 别名: 2-{1-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7364322
• LogD (pH = 7.4): 0.9026792
• Log P: 2.3520546
• 摩尔折射率: 121.2047 cm^3
• 极化性: 38.63838 Å^3
• 极化表面积: 60.56 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.42
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5