2-(1H-pyrazol-1-ylmethyl)-N-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 424531
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(NC(=O)N2CC(Cn3nccc3)OCCC2)n(ncc1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Nc1ccnn1Cc1cccnc1
• InChI: InChI=1S/C19H23N7O2/c27-19(23-18-5-8-22-26(18)13-16-4-1-6-20-12-16)24-9-3-11-28-17(14-24)15-25-10-2-7-21-25/h1-2,4-8,10,12,17H,3,9,11,13-15H2,(H,23,27)
• InChIKey: SKTAGQDLYYJVGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-ylmethyl)-N-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 2-(pyrazol-1-ylmethyl)-N-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-1,4-oxazepane-4-carboxamide
• 别名: 2-(1H-pyrazol-1-ylmethyl)-N-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.197443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33995065
• LogD (pH = 7.4): 0.47736186
• Log P: 0.4795218
• 摩尔折射率: 126.606 cm^3
• 极化性: 39.22116 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -1.68
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5