4-methyl-5-[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: 778075
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1CCCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H22N6S/c1-13-16(24-12-20-13)4-2-7-22-9-6-19-17(22)15-10-14-11-18-5-3-8-23(14)21-15/h6,9-10,12,18H,2-5,7-8,11H2,1H3
• InChIKey: DIJSWFFGTUQSGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[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-methyl-5-[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-methyl-1,3-thiazol-5-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): -1.4250919
• LogD (pH = 7.4): 0.21463467
• Log P: 1.6640226
• 摩尔折射率: 117.271 cm^3
• 极化性: 36.799534 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: 0.09
• LOG S: -2.08
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5