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

• ChemBase编号: 477792
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c12n(nc(c1)CNC(=O)C1CCCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C1CCCC1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H32N4O/c25-20(16-7-4-5-8-16)21-14-17-13-19-15-23(11-6-12-24(19)22-17)18-9-2-1-3-10-18/h13,16,18H,1-12,14-15H2,(H,21,25)
• InChIKey: SZTJLZFIJFOSKB-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)cyclopentanecarboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopentanecarboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.361033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.058396954
• LogD (pH = 7.4): 1.8316323
• Log P: 2.6452296
• 摩尔折射率: 111.2884 cm^3
• 极化性: 38.90384 Å^3
• 极化表面积: 50.16 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: 2.21
• LOG S: -3.6
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4