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

• ChemBase编号: 762274
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c12n(nc(c1)CNC(=O)CCc1cnccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C22H31N5O/c28-22(10-9-18-6-4-11-23-15-18)24-16-19-14-21-17-26(12-5-13-27(21)25-19)20-7-2-1-3-8-20/h4,6,11,14-15,20H,1-3,5,7-10,12-13,16-17H2,(H,24,28)
• InChIKey: IZLQZABGWHWRSB-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)-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(pyridin-3-yl)propanamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.276217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6412123
• LogD (pH = 7.4): 1.2226126
• Log P: 2.037532
• 摩尔折射率: 121.8532 cm^3
• 极化性: 42.80283 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.83
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6