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

• ChemBase编号: 678400
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCc2nn3c(c2)CNCCC3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H28N6O2/c1-13(2)18-21-19(27-23-18)16-5-3-9-24(16)17(26)7-6-14-11-15-12-20-8-4-10-25(15)22-14/h11,13,16,20H,3-10,12H2,1-2H3
• InChIKey: XRVLMAFHWHNJCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-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-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• 别名: 2-{3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-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): -1.6981026
• LogD (pH = 7.4): -0.025121853
• Log P: 1.2504141
• 摩尔折射率: 113.7515 cm^3
• 极化性: 38.771233 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: -0.13
• LOG S: -3.12
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5