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

• ChemBase编号: 696514
• 分子式: C24H20ClFN4OS
• 平均质量: 466.9582032
• 单一同位素质量: 466.10303818
• SMILES: n1(c(nnc1CCNC(=O)c1c2c(ccc1)cccc2)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: ClC(=C)CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C24H20ClFN4OS/c1-16(25)15-32-24-29-28-22(30(24)19-11-9-18(26)10-12-19)13-14-27-23(31)21-8-4-6-17-5-2-3-7-20(17)21/h2-12H,1,13-15H2,(H,27,31)
• InChIKey: PCMVIDVNNCZPBS-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)naphthalene-1-carboxamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)naphthalene-1-carboxamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.401207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0378747
• LogD (pH = 7.4): 5.0379004
• Log P: 5.0379004
• 摩尔折射率: 139.8176 cm^3
• 极化性: 49.975033 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -8.19
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8