({4-cyclopropyl-5-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 338015
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncsc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)c1ncsc1)C
• InChI: InChI=1S/C17H24N6OS/c1-21(2)9-15-19-20-16(23(15)13-3-4-13)12-5-7-22(8-6-12)17(24)14-10-25-11-18-14/h10-13H,3-9H2,1-2H3
• InChIKey: SVWPCKAXBXCFHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(1,3-thiazol-4-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.69606227
• LogD (pH = 7.4): 0.28332505
• Log P: 0.3335304
• 摩尔折射率: 99.1517 cm^3
• 极化性: 36.77405 Å^3
• 极化表面积: 67.15 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: 0
• Log P: -0.52
• LOG S: -2.69
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5