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

• ChemBase编号: 450977
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C21H35N5O2/c27-20(6-5-18-15-19-16-22-9-4-10-26(19)24-18)23-17-21(7-2-1-3-8-21)25-11-13-28-14-12-25/h15,22H,1-14,16-17H2,(H,23,27)
• InChIKey: RKMZNTDCPPWRMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.745642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.169161
• LogD (pH = 7.4): -0.93398136
• Log P: 0.6640403
• 摩尔折射率: 121.1844 cm^3
• 极化性: 42.97061 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 0.01
• LOG S: -3.36
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6