N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 832106
• 分子式: C20H22ClFN6OS
• 平均质量: 448.9446832
• 单一同位素质量: 448.12483625
• SMILES: n1(c(nnc1CCNC(=O)CCn1nc(cc1)C)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: ClC(=C)CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C20H22ClFN6OS/c1-14(21)13-30-20-25-24-18(28(20)17-5-3-16(22)4-6-17)7-10-23-19(29)9-12-27-11-8-15(2)26-27/h3-6,8,11H,1,7,9-10,12-13H2,2H3,(H,23,29)
• InChIKey: SBLSCVQRBOFLHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.278207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6639664
• LogD (pH = 7.4): 2.6650534
• Log P: 2.6650672
• 摩尔折射率: 140.3901 cm^3
• 极化性: 45.00186 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -6.96
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 10