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

• ChemBase编号: 855842
• 分子式: C24H29N5O3S
• 平均质量: 467.58376
• 单一同位素质量: 467.19911081
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1ccc(C(=O)OC)cc1)C)CC1OCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)C
• InChI: InChI=1S/C24H29N5O3S/c1-28(14-18-8-10-19(11-9-18)23(30)31-2)16-22-26-27-24(29(22)15-21-7-5-13-32-21)33-17-20-6-3-4-12-25-20/h3-4,6,8-12,21H,5,7,13-17H2,1-2H3
• InChIKey: ZJROTRVAWNNZSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2451968
• LogD (pH = 7.4): 2.8522036
• Log P: 2.8685083
• 摩尔折射率: 131.2013 cm^3
• 极化性: 50.027706 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.81
• LOG S: -4.58
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 10