[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 371202
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: c1(n(nc(c1)C)C)CN(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: Cc1nn(c(c1)CN(Cc1cscc1)Cc1cccnc1)C
• InChI: InChI=1S/C17H20N4S/c1-14-8-17(20(2)19-14)12-21(11-16-5-7-22-13-16)10-15-4-3-6-18-9-15/h3-9,13H,10-12H2,1-2H3
• InChIKey: VXFHLWCXZIBWQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-5-yl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(2,5-dimethylpyrazol-3-yl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-5-yl)-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): 1.2462162
• LogD (pH = 7.4): 2.337564
• Log P: 2.4055896
• 摩尔折射率: 102.1472 cm^3
• 极化性: 34.638653 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -1.03
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6