N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopentanamine

• ChemBase编号: 469828
• 分子式: C19H32N4
• 平均质量: 316.48418
• 单一同位素质量: 316.26269704
• SMILES: c12n(nc(c1)CNC1CCCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCCn2c(C1)cc(n2)CNC1CCCC1
• InChI: InChI=1S/C19H32N4/c1-2-9-18(10-3-1)22-11-6-12-23-19(15-22)13-17(21-23)14-20-16-7-4-5-8-16/h13,16,18,20H,1-12,14-15H2
• InChIKey: NWABOOSMZGFPGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopentanamine
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopentanamine
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4709182
• LogD (pH = 7.4): 0.922708
• Log P: 2.9447317
• 摩尔折射率: 106.4312 cm^3
• 极化性: 37.39427 Å^3
• 极化表面积: 33.09 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.05
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4