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

• ChemBase编号: 524345
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1occc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)Cc1ccco1
• InChI: InChI=1S/C20H25N5O2S/c1-24(12-17-7-4-10-26-17)14-19-22-23-20(25(19)13-18-8-5-11-27-18)28-15-16-6-2-3-9-21-16/h2-4,6-7,9-10,18H,5,8,11-15H2,1H3
• InChIKey: HYIOFFFDADFGLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-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-2-ylmethyl)(methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}amine
• 别名: (2-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): 1.4491106
• LogD (pH = 7.4): 1.9150515
• Log P: 1.9252781
• 摩尔折射率: 111.5669 cm^3
• 极化性: 42.47626 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: -3.5
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 9