3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)urea

• ChemBase编号: 655021
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)NCCCc1n2c(nn1)cccc2
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C18H25N7O/c1-18(2,3)13-12-16(24(4)23-13)20-17(26)19-10-7-9-15-22-21-14-8-5-6-11-25(14)15/h5-6,8,11-12H,7,9-10H2,1-4H3,(H2,19,20,26)
• InChIKey: RHAMDHDRSDLTEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)urea
• IUPAC传统名: 3-(5-tert-butyl-2-methylpyrazol-3-yl)-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)urea
• 别名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-N'-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 13.338547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.697808
• LogD (pH = 7.4): 1.698303
• Log P: 1.6983098
• 摩尔折射率: 114.4336 cm^3
• 极化性: 37.571957 Å^3
• 极化表面积: 89.14 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: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.06
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 6