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

• ChemBase编号: 418626
• 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)CCCc1nc(c(s1)C)C
• Canonical SMILES: Cc1sc(nc1C)CCCn1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H24N6S/c1-13-14(2)25-17(21-13)5-3-8-23-10-7-20-18(23)16-11-15-12-19-6-4-9-24(15)22-16/h7,10-11,19H,3-6,8-9,12H2,1-2H3
• InChIKey: ZSAYTZWMEQPBQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-2-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propyl]-1,3-thiazole
• IUPAC传统名: 4,5-dimethyl-2-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)propyl]-1,3-thiazole
• 别名: 2-{1-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-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): -1.0533413
• LogD (pH = 7.4): 0.59357375
• Log P: 2.0430546
• 摩尔折射率: 121.8146 cm^3
• 极化性: 38.55851 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: 1.11
• LOG S: -1.74
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5