[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 554509
• 分子式: C17H19ClN4S
• 平均质量: 346.87756
• 单一同位素质量: 346.10189531
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: Cn1nc(c(c1Cl)CN(Cc1cscc1)Cc1cccnc1)C
• InChI: InChI=1S/C17H19ClN4S/c1-13-16(17(18)21(2)20-13)11-22(10-15-5-7-23-12-15)9-14-4-3-6-19-8-14/h3-8,12H,9-11H2,1-2H3
• InChIKey: ZELSQGJHFXPDPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-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): 1.9926189
• LogD (pH = 7.4): 2.7756376
• Log P: 2.8046439
• 摩尔折射率: 107.0756 cm^3
• 极化性: 36.548138 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: 3.06
• LOG S: -2.03
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6