{[4-(1H-pyrazol-1-yl)phenyl]methyl}(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 752676
• 分子式: C21H20N4S
• 平均质量: 360.4753
• 单一同位素质量: 360.14086766
• SMILES: n1(nccc1)c1ccc(CN(Cc2cscc2)Cc2cnccc2)cc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cscc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H20N4S/c1-3-19(13-22-9-1)15-24(16-20-8-12-26-17-20)14-18-4-6-21(7-5-18)25-11-2-10-23-25/h1-13,17H,14-16H2
• InChIKey: MAVTTXPQPKJHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(1H-pyrazol-1-yl)phenyl]methyl}(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[4-(pyrazol-1-yl)phenyl]methyl}(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[4-(1H-pyrazol-1-yl)phenyl]-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.812546
• LogD (pH = 7.4): 3.5235367
• Log P: 4.012177
• 摩尔折射率: 107.1365 cm^3
• 极化性: 41.41178 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -2.61
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7