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

• ChemBase编号: 661636
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: c12n(nc(c1)CNC(=O)c1ncsc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cscn1)N(C)C
• InChI: InChI=1S/C15H20N6O2S/c1-19(2)15(23)20-4-3-5-21-12(8-20)6-11(18-21)7-16-14(22)13-9-24-10-17-13/h6,9-10H,3-5,7-8H2,1-2H3,(H,16,22)
• InChIKey: VWJIDDNHWZIZJO-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}-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: N,N-dimethyl-2-{[(1,3-thiazol-4-ylcarbonyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• 极化性: 33.814392 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
• Acid pKa: 14.239081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5834848
• LogD (pH = 7.4): -0.58345646
• Log P: -0.58345604
• 摩尔折射率: 101.9212 cm^3

Provided by Chembridge

• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.05