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

• ChemBase编号: 728834
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c12n(nc(c1)CNC(=O)CCCN(C)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: CN(CCCC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C20H35N5O/c1-23(2)11-6-10-20(26)21-15-17-14-19-16-24(12-7-13-25(19)22-17)18-8-4-3-5-9-18/h14,18H,3-13,15-16H2,1-2H3,(H,21,26)
• InChIKey: RIYMFPNZHHKSEP-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)-4-(dimethylamino)butanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(dimethylamino)butanamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(dimethylamino)butanamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.63712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.606596
• LogD (pH = 7.4): -1.6478467
• Log P: 1.3934685
• 摩尔折射率: 117.5706 cm^3
• 极化性: 41.1599 Å^3
• 极化表面积: 53.4 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.76
• 极化表面积: 53.4 Å^2