3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea

• ChemBase编号: 480747
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCc1n2c(nn1)CCCC2
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C15H21N7O/c1-21-13(8-11(20-21)10-5-6-10)17-15(23)16-9-14-19-18-12-4-2-3-7-22(12)14/h8,10H,2-7,9H2,1H3,(H2,16,17,23)
• InChIKey: HFIZZIWVUPPYAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• IUPAC传统名: 3-(5-cyclopropyl-2-methylpyrazol-3-yl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-N'-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.310015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2657346
• LogD (pH = 7.4): 0.26642516
• Log P: 0.2664345
• 摩尔折射率: 98.5861 cm^3
• 极化性: 31.703114 Å^3
• 极化表面积: 89.66 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: 0.79
• LOG S: -2.17
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4