1-{2-[5-(propan-2-yl)-1,2-oxazol-3-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: 550027
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(noc(c1)C(C)C)C1N(C(=O)CCc2nn3c(c2)CNCCC3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H29N5O2/c1-14(2)19-12-17(23-27-19)18-5-3-9-24(18)20(26)7-6-15-11-16-13-21-8-4-10-25(16)22-15/h11-12,14,18,21H,3-10,13H2,1-2H3
• InChIKey: LFXZHTMBKGJOTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(propan-2-yl)-1,2-oxazol-3-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-(5-isopropyl-1,2-oxazol-3-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-(5-isopropyl-3-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): -1.6560031
• LogD (pH = 7.4): -0.034576204
• Log P: 1.2398337
• 摩尔折射率: 115.0477 cm^3
• 极化性: 39.62243 Å^3
• 极化表面积: 76.19 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: 0.64
• LOG S: -2.46
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5