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

• ChemBase编号: 774886
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: c12n(nc(c1)CN1Cc3c(scc3)CC1)CCCN(C(=O)N1CCCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CN1CCc2c(C1)ccs2)N1CCCC1
• InChI: InChI=1S/C20H27N5OS/c26-20(23-6-1-2-7-23)24-8-3-9-25-18(15-24)12-17(21-25)14-22-10-4-19-16(13-22)5-11-27-19/h5,11-12H,1-4,6-10,13-15H2
• InChIKey: PIRWSKPSDGONLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidine
• IUPAC传统名: 1-(2-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidine
• 别名: 2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)-5-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5391097
• LogD (pH = 7.4): 1.5437541
• Log P: 1.5975486
• 摩尔折射率: 119.5033 cm^3
• 极化性: 40.929924 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2