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

• ChemBase编号: 465222
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CCN(c2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C20H28N6O/c27-20(4-3-17-15-19-16-22-7-1-12-26(19)23-17)25-11-2-10-24(13-14-25)18-5-8-21-9-6-18/h5-6,8-9,15,22H,1-4,7,10-14,16H2
• InChIKey: NHPUPHHLOVVAQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[4-(pyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[4-(pyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 2-{3-oxo-3-[4-(4-pyridinyl)-1,4-diazepan-1-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): -3.9337664
• LogD (pH = 7.4): -2.1670423
• Log P: -0.054939844
• 摩尔折射率: 117.3408 cm^3
• 极化性: 40.260635 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.28
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4