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

• ChemBase编号: 691725
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCn1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H28N6O/c26-18(22-15-5-2-1-3-6-15)7-11-24-12-9-21-19(24)17-13-16-14-20-8-4-10-25(16)23-17/h9,12-13,15,20H,1-8,10-11,14H2,(H,22,26)
• InChIKey: QTBMGIQKJDXRMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.494421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8720037
• LogD (pH = 7.4): -0.23463477
• Log P: 1.2147173
• 摩尔折射率: 122.0815 cm^3
• 极化性: 39.36103 Å^3
• 极化表面积: 76.77 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: 2
• Log P: -0.12
• LOG S: -3.01
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5