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

• ChemBase编号: 744427
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c12n(nc(c1)CNC(=O)c1cc(ncc1)OC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: COc1nccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H24N6O3/c1-22(2)18(26)23-7-4-8-24-15(12-23)10-14(21-24)11-20-17(25)13-5-6-19-16(9-13)27-3/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,20,25)
• InChIKey: OWAJASYNJVPSTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxypyridine-4-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxypyridine-4-carboxamide
• 别名: 2-{[(2-methoxyisonicotinoyl)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: 13.611066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40904096
• LogD (pH = 7.4): -0.40898624
• Log P: -0.4089853
• 摩尔折射率: 111.7046 cm^3
• 极化性: 37.598007 Å^3
• 极化表面积: 92.59 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: -0.1
• LOG S: -3.14
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4