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

• ChemBase编号: 859095
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c12n(nc(c1)CNC(=O)CCn1c(ncc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCn1ccnc1C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H32N6O/c1-17-22-9-13-25(17)12-8-21(28)23-15-18-14-20-16-26(10-5-11-27(20)24-18)19-6-3-2-4-7-19/h9,13-14,19H,2-8,10-12,15-16H2,1H3,(H,23,28)
• InChIKey: BXTGAGDJQGCCAJ-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-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(2-methylimidazol-1-yl)propanamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(2-methyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.281847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4831483
• LogD (pH = 7.4): 0.05884231
• Log P: 1.1161543
• 摩尔折射率: 121.1777 cm^3
• 极化性: 42.28355 Å^3
• 极化表面积: 67.98 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: 0.67
• LOG S: -2.58
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6