4-amino-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-hydroxybutanamide

• ChemBase编号: 776763
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c12n(nc(c1)CNC(=O)CC(O)CN)CCCN(C2)C1CCCCC1
• Canonical SMILES: NCC(CC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)O
• InChI: InChI=1S/C18H31N5O2/c19-11-17(24)10-18(25)20-12-14-9-16-13-22(7-4-8-23(16)21-14)15-5-2-1-3-6-15/h9,15,17,24H,1-8,10-13,19H2,(H,20,25)
• InChIKey: UOOHPFHUYIUVEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-hydroxybutanamide
• IUPAC传统名: 4-amino-N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-hydroxybutanamide
• 别名: 4-amino-N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-hydroxybutanamide

理论计算性质

JChem

• Acid pKa: 14.1532135
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.90291
• LogD (pH = 7.4): -3.098937
• Log P: -0.34115604
• 摩尔折射率: 108.7088 cm^3
• 极化性: 38.104618 Å^3
• 极化表面积: 96.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.48
• LOG S: -2.65
• 极化表面积: 96.41 Å^2
• 可自由旋转的化学键: 6