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

• ChemBase编号: 716185
• 分子式: C22H26ClN5O2S
• 平均质量: 459.99214
• 单一同位素质量: 459.14957378
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1c(ccc(c1)Cl)O)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C22H26ClN5O2S/c1-27(12-16-11-17(23)7-8-20(16)29)14-21-25-26-22(28(21)13-19-6-4-10-30-19)31-15-18-5-2-3-9-24-18/h2-3,5,7-9,11,19,29H,4,6,10,12-15H2,1H3
• InChIKey: IOYVTXGHJPDLLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.186075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.129907
• LogD (pH = 7.4): 3.0400207
• Log P: 3.0161765
• 摩尔折射率: 125.9617 cm^3
• 极化性: 48.080917 Å^3
• 极化表面积: 76.3 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: 1
• Log P: 1.19
• LOG S: -5.24
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 9