2-methyl-4-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 758827
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Cc1sc(c(n1)c1ccccc1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H21N5OS/c1-13-22-17(14-6-3-2-4-7-14)18(26-13)19(25)21-11-15-10-16-12-20-8-5-9-24(16)23-15/h2-4,6-7,10,20H,5,8-9,11-12H2,1H3,(H,21,25)
• InChIKey: OYMGGABVJGRXIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-methyl-4-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,3-thiazole-5-carboxamide
• 别名: 2-methyl-4-phenyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.063807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2900501
• LogD (pH = 7.4): 0.33846337
• Log P: 1.5955245
• 摩尔折射率: 113.2462 cm^3
• 极化性: 39.981556 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.54
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4