N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 861118
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Nc1cccn2c1nc(n2)C
• InChI: InChI=1S/C17H21N7O2/c1-13-19-16-15(5-2-9-24(16)21-13)20-17(25)22-7-4-10-26-14(11-22)12-23-8-3-6-18-23/h2-3,5-6,8-9,14H,4,7,10-12H2,1H3,(H,20,25)
• InChIKey: JSOUZPIEICECQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.107409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3029443
• LogD (pH = 7.4): 1.3031313
• Log P: 1.303217
• 摩尔折射率: 119.3117 cm^3
• 极化性: 35.809425 Å^3
• 极化表面积: 89.58 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: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.77
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 3