1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 740234
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(C(=O)N2CCC(c3n4c(nn3)cccc4)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C19H24N6O/c1-3-9-25-14(2)16(13-20-25)19(26)23-11-7-15(8-12-23)18-22-21-17-6-4-5-10-24(17)18/h4-6,10,13,15H,3,7-9,11-12H2,1-2H3
• InChIKey: MRFMVXHSWHDILV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9963742
• LogD (pH = 7.4): 0.9966059
• Log P: 0.99660885
• 摩尔折射率: 114.587 cm^3
• 极化性: 37.345814 Å^3
• 极化表面积: 68.32 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: 0
• Log P: 1.54
• LOG S: -3.08
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4