N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-methylpiperidine-2-carboxamide

• ChemBase编号: 604597
• 分子式: C19H26ClN5OS
• 平均质量: 407.96064
• 单一同位素质量: 407.15465916
• SMILES: n1(c(nnc1CCNC(=O)C1N(C)CCCC1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: CN1CCCCC1C(=O)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClN5OS/c1-24-11-4-3-8-16(24)18(26)21-10-9-17-22-23-19(25(17)2)27-13-14-6-5-7-15(20)12-14/h5-7,12,16H,3-4,8-11,13H2,1-2H3,(H,21,26)
• InChIKey: CLCASGKNVONIDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-1-methylpiperidine-2-carboxamide
• 别名: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-1-methyl-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.085417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58103925
• LogD (pH = 7.4): 2.3132155
• Log P: 2.8638222
• 摩尔折射率: 113.0844 cm^3
• 极化性: 42.98588 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.02
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7