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

• ChemBase编号: 409410
• 分子式: C19H28N6OS
• 平均质量: 388.53022
• 单一同位素质量: 388.20453055
• SMILES: c12n(nc(c1)CNC(=O)c1c(nns1)CC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCc1nnsc1C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H28N6OS/c1-2-17-18(27-23-21-17)19(26)20-12-14-11-16-13-24(9-6-10-25(16)22-14)15-7-4-3-5-8-15/h11,15H,2-10,12-13H2,1H3,(H,20,26)
• InChIKey: GTCJXRXVBGLRGK-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)-4-ethyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-ethyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-ethyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.300572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20316057
• LogD (pH = 7.4): 1.5696044
• Log P: 2.3835535
• 摩尔折射率: 118.6582 cm^3
• 极化性: 40.3883 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.15
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5