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

• ChemBase编号: 498021
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)Cc1ncc[nH]1
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CCC2)Cc1ncc[nH]1
• InChI: InChI=1S/C18H26N6O/c25-18(23-9-1-2-10-23)5-4-15-12-16-13-22(8-3-11-24(16)21-15)14-17-19-6-7-20-17/h6-7,12H,1-5,8-11,13-14H2,(H,19,20)
• InChIKey: DYYLNBHXEGNLNF-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-(pyrrolidin-1-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-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-(1H-imidazol-2-ylmethyl)-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 12.618181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5637015
• LogD (pH = 7.4): -0.28351602
• Log P: -0.167452
• 摩尔折射率: 107.8138 cm^3
• 极化性: 36.842846 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.96
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5