2-methyl-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 361749
• 分子式: C18H22N6OS2
• 平均质量: 402.53688
• 单一同位素质量: 402.12965135
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2csc(n2)C)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C18H22N6OS2/c1-12(2)9-24-16(8-20-17(25)15-11-26-13(3)21-15)22-23-18(24)27-10-14-4-6-19-7-5-14/h4-7,11-12H,8-10H2,1-3H3,(H,20,25)
• InChIKey: JVVWIKONDGWYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.474258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0055459
• LogD (pH = 7.4): 2.1157975
• Log P: 2.117457
• 摩尔折射率: 109.7988 cm^3
• 极化性: 41.01447 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -5.74
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7