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

• ChemBase编号: 355924
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c12n(nc(c1)CNC(=O)c1c(ncs1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1scnc1C)N(C)C
• InChI: InChI=1S/C16H22N6O2S/c1-11-14(25-10-18-11)15(23)17-8-12-7-13-9-21(16(24)20(2)3)5-4-6-22(13)19-12/h7,10H,4-6,8-9H2,1-3H3,(H,17,23)
• InChIKey: BUJGAJDNDDAFND-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}-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N,N-dimethyl-2-({[(4-methyl-1,3-thiazol-5-yl)carbonyl]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: 13.255403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7055398
• LogD (pH = 7.4): -0.70549786
• Log P: -0.7054968
• 摩尔折射率: 106.6688 cm^3
• 极化性: 35.565624 Å^3
• 极化表面积: 83.36 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: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.75
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3