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

• ChemBase编号: 528928
• 分子式: C23H29FN6OS
• 平均质量: 456.5793632
• 单一同位素质量: 456.2107588
• SMILES: n1(c(nnc1CNC(=O)CCn1nc(cc1)C)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C23H29FN6OS/c1-17-11-13-29(28-17)14-12-22(31)25-15-21-26-27-23(32-16-18-5-3-2-4-6-18)30(21)20-9-7-19(24)8-10-20/h7-11,13,18H,2-6,12,14-16H2,1H3,(H,25,31)
• InChIKey: GMKJJGMHKYWUTP-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-methyl-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-methylpyrazol-1-yl)propanamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.72114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7291427
• LogD (pH = 7.4): 3.7302167
• Log P: 3.7302322
• 摩尔折射率: 147.4028 cm^3
• 极化性: 48.169422 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.49
• LOG S: -7.53
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9