1-[2-(dimethyl-1,2-oxazol-4-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: 508831
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(C2N(C(=O)CCc3nn4c(c3)CNCCC4)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H27N5O2/c1-13-19(14(2)26-22-13)17-5-3-9-23(17)18(25)7-6-15-11-16-12-20-8-4-10-24(16)21-15/h11,17,20H,3-10,12H2,1-2H3
• InChIKey: ACQCBTDHNBEQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethyl-1,2-oxazol-4-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-(dimethyl-1,2-oxazol-4-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-(3,5-dimethyl-4-isoxazolyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.645829
• LogD (pH = 7.4): -1.0243629
• Log P: 0.2500476
• 摩尔折射率: 111.0907 cm^3
• 极化性: 37.708057 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4