2-{[(2-methoxy-6-methylphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 382387
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c12n(nc(c1)CNC(=O)c1c(OC)cccc1C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: COc1cccc(c1C(=O)NCc1cc2n(n1)CCCN(C2)C(=O)N(C)C)C
• InChI: InChI=1S/C20H27N5O3/c1-14-7-5-8-17(28-4)18(14)19(26)21-12-15-11-16-13-24(20(27)23(2)3)9-6-10-25(16)22-15/h5,7-8,11H,6,9-10,12-13H2,1-4H3,(H,21,26)
• InChIKey: SIIJKQPNQFQFSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methoxy-6-methylphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(2-methoxy-6-methylphenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(2-methoxy-6-methylbenzoyl)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: 14.304313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72762257
• LogD (pH = 7.4): 0.7276506
• Log P: 0.727651
• 摩尔折射率: 118.5892 cm^3
• 极化性: 40.22122 Å^3
• 极化表面积: 79.7 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: 1.12
• LOG S: -2.97
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4