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

• ChemBase编号: 835004
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12n(nc(c1)CNC(=O)c1cnc(C#N)cc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H26N6O/c22-12-17-8-7-16(13-23-17)21(28)24-14-18-11-20-15-26(9-4-10-27(20)25-18)19-5-2-1-3-6-19/h7-8,11,13,19H,1-6,9-10,14-15H2,(H,24,28)
• InChIKey: ATRCQVDNBMUTCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.419563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7320859
• LogD (pH = 7.4): 1.0411495
• Log P: 1.8547446
• 摩尔折射率: 118.5504 cm^3
• 极化性: 40.7484 Å^3
• 极化表面积: 86.84 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: 2.06
• LOG S: -3.98
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 4