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

• ChemBase编号: 689186
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(c2n3c(nn2)cccc3)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)c1nnc2n1cccc2)C(C)C
• InChI: InChI=1S/C20H26N6O/c1-4-26-17(13-16(23-26)14(2)3)20(27)24-11-8-15(9-12-24)19-22-21-18-7-5-6-10-25(18)19/h5-7,10,13-15H,4,8-9,11-12H2,1-3H3
• InChIKey: OTKCECZAKYOSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-{1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-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): 1.5691587
• LogD (pH = 7.4): 1.5694152
• Log P: 1.5694185
• 摩尔折射率: 118.5837 cm^3
• 极化性: 39.182728 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: 1.26
• LOG S: -2.95
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4