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

• ChemBase编号: 434450
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1cc(OC)ccc1)C)CC1OCCC1
• Canonical SMILES: COc1cccc(c1)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)C
• InChI: InChI=1S/C23H29N5O2S/c1-27(14-18-7-5-9-20(13-18)29-2)16-22-25-26-23(28(22)15-21-10-6-12-30-21)31-17-19-8-3-4-11-24-19/h3-5,7-9,11,13,21H,6,10,12,14-17H2,1-2H3
• InChIKey: YKKPQIQCKYUUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methoxyphenyl)methyl](methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(3-methoxyphenyl)methyl](methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}amine
• 别名: (3-methoxybenzyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9454089
• LogD (pH = 7.4): 2.6832247
• Log P: 2.70736
• 摩尔折射率: 125.6392 cm^3
• 极化性: 48.119675 Å^3
• 极化表面积: 65.3 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: 0
• Log P: 0.76
• LOG S: -3.9
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 9