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

• ChemBase编号: 351120
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12n(nc(c1)CNC(=O)c1ncc(nc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H28N6O/c1-15-11-22-19(13-21-15)20(27)23-12-16-10-18-14-25(8-5-9-26(18)24-16)17-6-3-2-4-7-17/h10-11,13,17H,2-9,12,14H2,1H3,(H,23,27)
• InChIKey: UTJGDVAZLBQCMW-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)-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methylpyrazine-2-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.67763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6744852
• LogD (pH = 7.4): 0.0987513
• Log P: 0.9123461
• 摩尔折射率: 115.2634 cm^3
• 极化性: 39.79067 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.54
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4