3-[5-(1H-imidazol-2-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: 624987
• 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)Cc1ncc[nH]1
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CCC2)Cc1ncc[nH]1
• InChI: InChI=1S/C18H26N6O2/c25-18(23-8-10-26-11-9-23)3-2-15-12-16-13-22(6-1-7-24(16)21-15)14-17-19-4-5-20-17/h4-5,12H,1-3,6-11,13-14H2,(H,19,20)
• InChIKey: LHQRHDMXWIJJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-2-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-2-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-2-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

• LogD (pH = 5.5): -2.1879995
• LogD (pH = 7.4): -0.90781397
• Log P: -0.7917499
• 摩尔折射率: 109.3473 cm^3
• 极化性: 37.555153 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
• Acid pKa: 12.618181
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: -0.54
• LOG S: -2.66
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1