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

• ChemBase编号: 636155
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c12n(nc(c1)CNC(=O)c1sc(nc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: Cc1ncc(s1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H27N5OS/c1-14-20-12-18(26-14)19(25)21-11-15-10-17-13-23(8-5-9-24(17)22-15)16-6-3-2-4-7-16/h10,12,16H,2-9,11,13H2,1H3,(H,21,25)
• InChIKey: RQEFBOYWNUFBQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.948383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84218955
• LogD (pH = 7.4): 0.9311702
• Log P: 1.7447674
• 摩尔折射率: 114.7909 cm^3
• 极化性: 39.377686 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.8
• LOG S: -3.46
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4