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

• ChemBase编号: 314400
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H28N6O2/c1-14-21-18(23-27-14)11-15-5-9-24(10-6-15)19(26)4-3-16-12-17-13-20-7-2-8-25(17)22-16/h12,15,20H,2-11,13H2,1H3
• InChIKey: LBCHRTBALFIVFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• IUPAC传统名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• 别名: 2-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}-3-oxopropyl)-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): -2.7081892
• LogD (pH = 7.4): -1.0352082
• Log P: 0.24032782
• 摩尔折射率: 114.1362 cm^3
• 极化性: 38.69721 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.01
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5