[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 783174
• 分子式: C20H19N5S
• 平均质量: 361.46336
• 单一同位素质量: 361.13611663
• SMILES: n1n(cc(n1)CN(Cc1cscc1)Cc1cnccc1)c1ccccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1nnn(c1)c1ccccc1)Cc1cscc1
• InChI: InChI=1S/C20H19N5S/c1-2-6-20(7-3-1)25-15-19(22-23-25)14-24(13-18-8-10-26-16-18)12-17-5-4-9-21-11-17/h1-11,15-16H,12-14H2
• InChIKey: YJYJFFUDAGQSOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-phenyl-1H-1,2,3-triazol-4-yl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(1-phenyl-1,2,3-triazol-4-yl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(1-phenyl-1H-1,2,3-triazol-4-yl)-N-(3-pyridinylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2005293
• LogD (pH = 7.4): 3.7006335
• Log P: 3.7127728
• 摩尔折射率: 104.9713 cm^3
• 极化性: 40.51603 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.46
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7