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

• ChemBase编号: 849519
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c1(c(nc(s1)C)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1sc(nc1C)C)N(C)C
• InChI: InChI=1S/C17H24N6O2S/c1-11-15(26-12(2)19-11)16(24)18-9-13-8-14-10-22(17(25)21(3)4)6-5-7-23(14)20-13/h8H,5-7,9-10H2,1-4H3,(H,18,24)
• InChIKey: FKWRLGWKMSIDIP-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}-2,4-dimethyl-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}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: 2-({[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.761243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58255357
• LogD (pH = 7.4): -0.58243376
• Log P: -0.58243203
• 摩尔折射率: 111.1095 cm^3
• 极化性: 37.315598 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: 0.19
• LOG S: -3.42
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3