3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea

• ChemBase编号: 375741
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: n1(nc(c(c1C)NC(=O)NCc1n2c(nn1)cccc2)C)C(C)C
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C(C)C)NCc1nnc2n1cccc2
• InChI: InChI=1S/C16H21N7O/c1-10(2)23-12(4)15(11(3)21-23)18-16(24)17-9-14-20-19-13-7-5-6-8-22(13)14/h5-8,10H,9H2,1-4H3,(H2,17,18,24)
• InChIKey: NEEFQHIFHZALDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• IUPAC传统名: 3-(1-isopropyl-3,5-dimethylpyrazol-4-yl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• 别名: N-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.37889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2559937
• LogD (pH = 7.4): 0.2566999
• Log P: 0.25675276
• 摩尔折射率: 106.3406 cm^3
• 极化性: 33.82282 Å^3
• 极化表面积: 89.14 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: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.42
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 4