N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 476705
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n1(c(nnc1CNC(=O)c1ncccc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccccn2)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C20H21N5OS/c1-3-11-25-18(13-22-19(26)17-9-4-5-10-21-17)23-24-20(25)27-14-16-8-6-7-15(2)12-16/h3-10,12H,1,11,13-14H2,2H3,(H,22,26)
• InChIKey: AOPWKIGTMUVAPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide
• 别名: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.398917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3359249
• LogD (pH = 7.4): 3.335967
• Log P: 3.3359675
• 摩尔折射率: 110.6094 cm^3
• 极化性: 41.189606 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -6.06
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8