3-[5-(cyclohex-3-en-1-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: 471675
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)CC1CC=CCC1
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CCC2)CC1CCC=CC1
• InChI: InChI=1S/C21H32N4O/c26-21(24-12-4-5-13-24)10-9-19-15-20-17-23(11-6-14-25(20)22-19)16-18-7-2-1-3-8-18/h1-2,15,18H,3-14,16-17H2
• InChIKey: BDCAFVZHKKSFAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(cyclohex-3-en-1-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-(cyclohex-3-en-1-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-(3-cyclohexen-1-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

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8142549
• LogD (pH = 7.4): 0.9573998
• Log P: 1.90574
• 摩尔折射率: 117.781 cm^3
• 极化性: 40.50673 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5