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

• ChemBase编号: 362462
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12n(nc(c1)CNC(=O)c1cn(nc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: Cn1ncc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-23-13-15(11-21-23)19(26)20-12-16-10-18-14-24(8-5-9-25(18)22-16)17-6-3-2-4-7-17/h10-11,13,17H,2-9,12,14H2,1H3,(H,20,26)
• InChIKey: YRRIECSFHNJBEZ-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)-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpyrazole-4-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.231396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3285133
• LogD (pH = 7.4): 0.4447351
• Log P: 1.2583305
• 摩尔折射率: 124.2611 cm^3
• 极化性: 38.38776 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.9
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4