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

• ChemBase编号: 352107
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c1(nc(sc1)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1csc(n1)C)N(C)C
• InChI: InChI=1S/C16H22N6O2S/c1-11-18-14(10-25-11)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: FODRDRVWJCNZRO-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}-2-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}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N,N-dimethyl-2-({[(2-methyl-1,3-thiazol-4-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: 14.4601345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4604227
• LogD (pH = 7.4): -0.46039173
• Log P: -0.4603913
• 摩尔折射率: 106.3619 cm^3
• 极化性: 35.563362 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: -0.27
• LOG S: -2.92
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3