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

• ChemBase编号: 577917
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c12n(nc(c1)CNc1nccs1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1nccs1)N(C)C
• InChI: InChI=1S/C14H20N6OS/c1-18(2)14(21)19-5-3-6-20-12(10-19)8-11(17-20)9-16-13-15-4-7-22-13/h4,7-8H,3,5-6,9-10H2,1-2H3,(H,15,16)
• InChIKey: YYWBXJCSABXKPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10265861
• LogD (pH = 7.4): 0.11326806
• Log P: 0.113405414
• 摩尔折射率: 97.9852 cm^3
• 极化性: 32.04613 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.06
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3