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

• ChemBase编号: 557717
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12n(nc(c1)CNC(=O)c1cnc(cc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-16-8-9-17(13-22-16)21(27)23-14-18-12-20-15-25(10-5-11-26(20)24-18)19-6-3-2-4-7-19/h8-9,12-13,19H,2-7,10-11,14-15H2,1H3,(H,23,27)
• InChIKey: PBSWWUGCWHJSCR-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)-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyridine-3-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.947752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87200266
• LogD (pH = 7.4): 0.9301903
• Log P: 1.7441682
• 摩尔折射率: 117.7923 cm^3
• 极化性: 40.669792 Å^3
• 极化表面积: 63.05 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: 2.52
• LOG S: -4.03
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4