3-[5-(pyridin-4-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: 700904
• 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)Cc1ccncc1
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CCC2)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O/c26-20(24-11-1-2-12-24)5-4-18-14-19-16-23(10-3-13-25(19)22-18)15-17-6-8-21-9-7-17/h6-9,14H,1-5,10-13,15-16H2
• InChIKey: SZTFIQRCVFFQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(pyridin-4-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-4-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-(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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4020998
• LogD (pH = 7.4): 0.27340332
• Log P: 0.66017914
• 摩尔折射率: 113.3751 cm^3
• 极化性: 39.118546 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