3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea

• ChemBase编号: 738061
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)NCc1n2c(nn1)cccc2
• Canonical SMILES: O=C(Nc1n(C)nc2c1CCC2)NCc1nnc2n1cccc2
• InChI: InChI=1S/C15H17N7O/c1-21-14(10-5-4-6-11(10)20-21)17-15(23)16-9-13-19-18-12-7-2-3-8-22(12)13/h2-3,7-8H,4-6,9H2,1H3,(H2,16,17,23)
• InChIKey: NTHKXNGMLVYVFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.805413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.122858666
• LogD (pH = 7.4): 0.12332469
• Log P: 0.1233308
• 摩尔折射率: 99.1427 cm^3
• 极化性: 31.273775 Å^3
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.93
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 3