N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 461557
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1n(c(c(c1C)CCC(=O)NCCCc1n2c(nn1)cccc2)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C18H24N6O/c1-13-15(14(2)23(3)22-13)9-10-18(25)19-11-6-8-17-21-20-16-7-4-5-12-24(16)17/h4-5,7,12H,6,8-11H2,1-3H3,(H,19,25)
• InChIKey: LYMXFRWLSZWSDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.479559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37751245
• LogD (pH = 7.4): 0.38021863
• Log P: 0.38025323
• 摩尔折射率: 110.8187 cm^3
• 极化性: 36.35805 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.7
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 7