3-[5-(pyridin-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: 412275
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)Cc1ncccc1
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CCC2)Cc1ccccn1
• InChI: InChI=1S/C20H27N5O/c26-20(24-11-3-4-12-24)8-7-17-14-19-16-23(10-5-13-25(19)22-17)15-18-6-1-2-9-21-18/h1-2,6,9,14H,3-5,7-8,10-13,15-16H2
• InChIKey: TYIPESIKGYCNNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(pyridin-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-(pyridin-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-(2-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8502216
• LogD (pH = 7.4): 0.57038873
• Log P: 0.74165106
• 摩尔折射率: 112.8529 cm^3
• 极化性: 39.11964 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.22
• LOG S: -1.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5