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

• ChemBase编号: 454224
• 分子式: C20H25N5O3S
• 平均质量: 415.5092
• 单一同位素质量: 415.16781069
• SMILES: n1(c(nnc1CNC(=O)c1oc(cc1)COC)SCc1ccncc1)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc(n1CC(C)C)SCc1ccncc1
• InChI: InChI=1S/C20H25N5O3S/c1-14(2)11-25-18(10-22-19(26)17-5-4-16(28-17)12-27-3)23-24-20(25)29-13-15-6-8-21-9-7-15/h4-9,14H,10-13H2,1-3H3,(H,22,26)
• InChIKey: OBPRZRZQMUKNQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.700678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6938657
• LogD (pH = 7.4): 1.8041141
• Log P: 1.8057737
• 摩尔折射率: 114.3572 cm^3
• 极化性: 42.7059 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 0.48
• LOG S: -5.15
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8