N-(1,3-dimethyl-1H-pyrazol-5-yl)-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine

• ChemBase编号: 698524
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c1(n(nc(c1)C)C)NC1CCN(c2cc(c3nc(sc3)C)ccc2)CC1
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)N1CCC(CC1)Nc1cc(nn1C)C
• InChI: InChI=1S/C20H25N5S/c1-14-11-20(24(3)23-14)22-17-7-9-25(10-8-17)18-6-4-5-16(12-18)19-13-26-15(2)21-19/h4-6,11-13,17,22H,7-10H2,1-3H3
• InChIKey: DKODIEFFQYPPJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.655254
• LogD (pH = 7.4): 2.8248847
• Log P: 2.8274047
• 摩尔折射率: 119.3629 cm^3
• 极化性: 41.48828 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.27
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4