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

• ChemBase编号: 339360
• 分子式: C24H31FN6OS
• 平均质量: 470.6059432
• 单一同位素质量: 470.22640886
• SMILES: n1(c(nnc1CNC(=O)CCn1nc(cc1C)C)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(CCn1nc(cc1C)C)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C24H31FN6OS/c1-17-14-18(2)30(29-17)13-12-23(32)26-15-22-27-28-24(33-16-19-6-4-3-5-7-19)31(22)21-10-8-20(25)9-11-21/h8-11,14,19H,3-7,12-13,15-16H2,1-2H3,(H,26,32)
• InChIKey: OMEIHJDLBNFAJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-3-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.9297535
• Log P: 3.9297936
• 摩尔折射率: 152.5525 cm^3
• 极化性: 49.929615 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.776539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.926748

Provided by Chembridge

• Log P: 3.76
• LOG S: -8.17
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 1