1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one

• ChemBase编号: 463752
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H28N6O2/c26-19(5-4-16-12-17-13-20-6-1-10-25(17)22-16)23-8-3-11-27-18(14-23)15-24-9-2-7-21-24/h2,7,9,12,18,20H,1,3-6,8,10-11,13-15H2
• InChIKey: ISDOTCVRUMTLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• IUPAC传统名: 1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• 别名: 2-{3-oxo-3-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]propyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4006248
• LogD (pH = 7.4): -1.7790712
• Log P: -0.50465965
• 摩尔折射率: 124.6862 cm^3
• 极化性: 39.3863 Å^3
• 极化表面积: 77.21 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.94
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5