3-({2-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)benzonitrile

• ChemBase编号: 595790
• 分子式: C25H33N5
• 平均质量: 403.56302
• 单一同位素质量: 403.27359608
• SMILES: c12n(nc(c1)CN1C[C@H]3[C@H](CC1)CCCC3)CCCN(C2)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCn2c(C1)cc(n2)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C25H33N5/c26-15-20-5-3-6-21(13-20)16-28-10-4-11-30-25(19-28)14-24(27-30)18-29-12-9-22-7-1-2-8-23(22)17-29/h3,5-6,13-14,22-23H,1-2,4,7-12,16-19H2/t22-,23-/m0/s1
• InChIKey: CQZPUUWQUNXAFH-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)benzonitrile
• IUPAC传统名: 3-({2-[(4aS,8aR)-octahydro-1H-isoquinolin-2-ylmethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)benzonitrile
• 别名: 3-{[2-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylmethyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71783036
• LogD (pH = 7.4): 2.6339679
• Log P: 3.682146
• 摩尔折射率: 133.1947 cm^3
• 极化性: 46.980816 Å^3
• 极化表面积: 48.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.01
• 极化表面积: 48.09 Å^2
• 可自由旋转的化学键: 4