5-(oxan-4-yl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine

• ChemBase编号: 551832
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c12n(nc(c1)CN1Cc3c(scc3)CC1)CCCN(C2)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)N1CCCn2c(C1)cc(n2)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C20H28N4OS/c1-6-23(18-3-9-25-10-4-18)15-19-12-17(21-24(19)7-1)14-22-8-2-20-16(13-22)5-11-26-20/h5,11-12,18H,1-4,6-10,13-15H2
• InChIKey: STFRTOSXONETQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxan-4-yl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• IUPAC传统名: 5-(oxan-4-yl)-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• 别名: 2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)-5-(tetrahydro-2H-pyran-4-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: 0
• LogD (pH = 5.5): -1.6590294
• LogD (pH = 7.4): 1.0651438
• Log P: 1.8122363
• 摩尔折射率: 117.6965 cm^3
• 极化性: 40.71052 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.94
• LOG S: -3.42
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 3