(furan-3-ylmethyl)(methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 774863
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1cocc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)Cc1ccoc1
• InChI: InChI=1S/C20H25N5O2S/c1-24(11-16-7-10-26-14-16)13-19-22-23-20(25(19)12-18-6-4-9-27-18)28-15-17-5-2-3-8-21-17/h2-3,5,7-8,10,14,18H,4,6,9,11-13,15H2,1H3
• InChIKey: IYDJLLVNJSSVPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)(methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: (furan-3-ylmethyl)(methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}amine
• 别名: (3-furylmethyl)methyl{[5-[(2-pyridinylmethyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5335604
• LogD (pH = 7.4): 1.9952024
• Log P: 2.005277
• 摩尔折射率: 111.6894 cm^3
• 极化性: 42.475506 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.02
• LOG S: -2.98
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 9