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

• ChemBase编号: 475494
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c12n(nc(c1)CCC(=O)N1CCOCC1)CCCN(C2)Cc1nc[nH]c1
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CCC2)Cc1c[nH]cn1
• InChI: InChI=1S/C18H26N6O2/c25-18(23-6-8-26-9-7-23)3-2-15-10-17-13-22(4-1-5-24(17)21-15)12-16-11-19-14-20-16/h10-11,14H,1-9,12-13H2,(H,19,20)
• InChIKey: ZDSUEUANDLFJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[5-(1H-imidazol-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 5-(1H-imidazol-4-ylmethyl)-2-[3-(4-morpholinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 12.908476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.472668
• LogD (pH = 7.4): -0.9843488
• Log P: -0.78344446
• 摩尔折射率: 109.4981 cm^3
• 极化性: 37.55438 Å^3
• 极化表面积: 79.28 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: -1.16
• LOG S: -2.13
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 5