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

• ChemBase编号: 329409
• 分子式: C24H32N6OS
• 平均质量: 452.61548
• 单一同位素质量: 452.23583067
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1ccc(N(C)C)cc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H32N6OS/c1-28(2)21-11-9-19(10-12-21)15-29(3)17-23-26-27-24(30(23)16-22-8-6-14-31-22)32-18-20-7-4-5-13-25-20/h4-5,7,9-13,22H,6,8,14-18H2,1-3H3
• InChIKey: QPJQLCXNGBWVIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.856335
• LogD (pH = 7.4): 2.9177866
• Log P: 2.9730752
• 摩尔折射率: 133.6046 cm^3
• 极化性: 50.425526 Å^3
• 极化表面积: 59.31 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: 6
• 质子供体: 0
• Log P: 1.01
• LOG S: -4.89
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 9