N,N-dimethyl-2-{[2-(2-methyl-1,3-thiazol-4-yl)acetamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 597899
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c12n(nc(c1)CNC(=O)Cc1nc(sc1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C17H24N6O2S/c1-12-19-14(11-26-12)8-16(24)18-9-13-7-15-10-22(17(25)21(2)3)5-4-6-23(15)20-13/h7,11H,4-6,8-10H2,1-3H3,(H,18,24)
• InChIKey: YDDNAOVUCXYSDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[2-(2-methyl-1,3-thiazol-4-yl)acetamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[2-(2-methyl-1,3-thiazol-4-yl)acetamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[(2-methyl-1,3-thiazol-4-yl)acetyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.667572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48161215
• LogD (pH = 7.4): -0.4802436
• Log P: -0.48022592
• 摩尔折射率: 110.4133 cm^3
• 极化性: 37.582718 Å^3
• 极化表面积: 83.36 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: -0.86
• LOG S: -2.52
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4