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

• ChemBase编号: 703735
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12n(nc(c1)CCC(=O)N1CCOCC1)CCCN(C2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CCC2)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O2/c26-20(24-10-12-27-13-11-24)3-2-18-14-19-16-23(8-1-9-25(19)22-18)15-17-4-6-21-7-5-17/h4-7,14H,1-3,8-13,15-16H2
• InChIKey: CRPKSNQCCGUCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-[5-(pyridin-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-[5-(pyridin-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
• 别名: 2-[3-(4-morpholinyl)-3-oxopropyl]-5-(4-pyridinylmethyl)-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: 0
• LogD (pH = 5.5): -2.0263977
• LogD (pH = 7.4): -0.3508946
• Log P: 0.035881232
• 摩尔折射率: 114.9086 cm^3
• 极化性: 39.818356 Å^3
• 极化表面积: 63.49 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: 0
• Log P: -0.27
• LOG S: -1.67
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5