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

• ChemBase编号: 550355
• 分子式: C16H17ClN4S
• 平均质量: 332.85098
• 单一同位素质量: 332.08624524
• SMILES: c1(nn(cc1Cl)C)CN(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: Cn1cc(c(n1)CN(Cc1cscc1)Cc1cccnc1)Cl
• InChI: InChI=1S/C16H17ClN4S/c1-20-10-15(17)16(19-20)11-21(9-14-4-6-22-12-14)8-13-3-2-5-18-7-13/h2-7,10,12H,8-9,11H2,1H3
• InChIKey: XHVJVTYYEHUNQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(4-chloro-1-methylpyrazol-3-yl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(4-chloro-1-methyl-1H-pyrazol-3-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): 2.8142636
• LogD (pH = 7.4): 3.0360343
• Log P: 3.039735
• 摩尔折射率: 101.9608 cm^3
• 极化性: 34.78549 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: 2.61
• LOG S: -1.54
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6