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

• ChemBase编号: 359523
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c12n(nc(c1)CNC(=O)Cn1nc(cc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cn1ccc(n1)C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H30N6O/c1-16-8-11-25(22-16)15-20(27)21-13-17-12-19-14-24(9-5-10-26(19)23-17)18-6-3-2-4-7-18/h8,11-12,18H,2-7,9-10,13-15H2,1H3,(H,21,27)
• InChIKey: DKYDDEXOKPYTHR-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)-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.408037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.377617
• LogD (pH = 7.4): 0.3964924
• Log P: 1.2101011
• 摩尔折射率: 127.681 cm^3
• 极化性: 40.434822 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.06
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5