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

• ChemBase编号: 835770
• 分子式: C25H27ClN6OS
• 平均质量: 495.03948
• 单一同位素质量: 494.16555819
• SMILES: n1(c(nnc1CNC(=O)CCn1nc(cc1C)C)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(CCn1nc(cc1C)C)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C25H27ClN6OS/c1-18-14-19(2)32(30-18)13-12-24(33)27-15-23-28-29-25(31(23)16-20-8-4-3-5-9-20)34-17-21-10-6-7-11-22(21)26/h3-11,14H,12-13,15-17H2,1-2H3,(H,27,33)
• InChIKey: KLSFPCQDYVZNSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.719214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0647845
• LogD (pH = 7.4): 4.0678005
• Log P: 4.067841
• 摩尔折射率: 150.5242 cm^3
• 极化性: 52.495052 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: 2.93
• LOG S: -6.96
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 10