N-cyclopropyl-1-{2-[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 605480
• 分子式: C20H26FN5O3S
• 平均质量: 435.5155432
• 单一同位素质量: 435.17403894
• SMILES: S(=O)(=O)(N1C(CCn2nnc(c2)C(=O)NC2CC2)CCCC1)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1)C
• InChI: InChI=1S/C20H26FN5O3S/c1-14-5-6-15(21)12-19(14)30(28,29)26-10-3-2-4-17(26)9-11-25-13-18(23-24-25)20(27)22-16-7-8-16/h5-6,12-13,16-17H,2-4,7-11H2,1H3,(H,22,27)
• InChIKey: NIPIJIVKOBBIRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{2-[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{2-[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-2-yl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-(2-{1-[(5-fluoro-2-methylphenyl)sulfonyl]-2-piperidinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.427281
• LogD (pH = 7.4): 2.4272673
• Log P: 2.4272814
• 摩尔折射率: 122.1082 cm^3
• 极化性: 42.481876 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.92
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6