3-[(7-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine

• ChemBase编号: 653820
• 分子式: C18H20N8S
• 平均质量: 380.47
• 单一同位素质量: 380.15316368
• SMILES: c12nc(sc1c(nn2C)C)N1CCc2n(c(nn2)Cc2cnccc2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCc2n(CC1)c(nn2)Cc1cccnc1)C
• InChI: InChI=1S/C18H20N8S/c1-12-16-17(24(2)23-12)20-18(27-16)25-7-5-14-21-22-15(26(14)9-8-25)10-13-4-3-6-19-11-13/h3-4,6,11H,5,7-10H2,1-2H3
• InChIKey: ZUSQRHDFCPBDSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine
• IUPAC传统名: 3-[(7-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine
• 别名: 7-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-3-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0651964
• LogD (pH = 7.4): 1.2211044
• Log P: 1.2236226
• 摩尔折射率: 116.471 cm^3
• 极化性: 38.921158 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.01
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 3