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

• ChemBase编号: 384792
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1ccccc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C22H27N5OS/c1-26(14-18-8-3-2-4-9-18)16-21-24-25-22(27(21)15-20-11-7-13-28-20)29-17-19-10-5-6-12-23-19/h2-6,8-10,12,20H,7,11,13-17H2,1H3
• InChIKey: ZFKGSOIZHAGWDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9144337
• LogD (pH = 7.4): 2.8256962
• Log P: 2.8650315
• 摩尔折射率: 119.176 cm^3
• 极化性: 45.603943 Å^3
• 极化表面积: 56.07 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: 6
• 质子供体: 0
• Log P: 0.84
• LOG S: -4.13
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9