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

• ChemBase编号: 397002
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c12n(nc(c1)CNC(=O)c1cnc(C#N)cc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H21N7O2/c1-23(2)18(27)24-6-3-7-25-16(12-24)8-15(22-25)11-21-17(26)13-4-5-14(9-19)20-10-13/h4-5,8,10H,3,6-7,11-12H2,1-2H3,(H,21,26)
• InChIKey: FRNRBLBFBTXPKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-{[5-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyridine-3-carboxamide
• 别名: 2-({[(6-cyanopyridin-3-yl)carbonyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.419493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6038539
• LogD (pH = 7.4): -0.6038258
• Log P: -0.60382503
• 摩尔折射率: 110.2775 cm^3
• 极化性: 36.909824 Å^3
• 极化表面积: 107.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.44
• 极化表面积: 107.15 Å^2
• 可自由旋转的化学键: 3