N-[4-(1H-pyrazol-1-yl)phenyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 409370
• 分子式: C21H21N5O2S
• 平均质量: 407.48874
• 单一同位素质量: 407.14159594
• SMILES: C12(C(C1)C(=O)Nc1ccc(n3nccc3)cc1)CCN(C(=O)c1scnc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cncs1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H21N5O2S/c27-19(24-15-2-4-16(5-3-15)26-9-1-8-23-26)17-12-21(17)6-10-25(11-7-21)20(28)18-13-22-14-29-18/h1-5,8-9,13-14,17H,6-7,10-12H2,(H,24,27)
• InChIKey: ZCHNEMNUJIDJDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-1-yl)phenyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[4-(pyrazol-1-yl)phenyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[4-(1H-pyrazol-1-yl)phenyl]-6-(1,3-thiazol-5-ylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.180339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7789801
• LogD (pH = 7.4): 1.779041
• Log P: 1.7790418
• 摩尔折射率: 112.1647 cm^3
• 极化性: 42.119137 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -5.71
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4