N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide

• ChemBase编号: 510096
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NCC(n1nc(cc1C)C)C)C)ncn2
• Canonical SMILES: O=C(NCC(n1nc(cc1C)C)C)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C18H25N7O/c1-11-8-12(2)24(23-11)13(3)9-19-17(26)7-6-16-14(4)22-18-20-10-21-25(18)15(16)5/h8,10,13H,6-7,9H2,1-5H3,(H,19,26)
• InChIKey: UGYOWCWZXHLCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[2-(3,5-dimethylpyrazol-1-yl)propyl]propanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.270125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0168319
• LogD (pH = 7.4): 1.0195867
• Log P: 1.019622
• 摩尔折射率: 123.126 cm^3
• 极化性: 37.25072 Å^3
• 极化表面积: 90.0 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.32
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 6