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

• ChemBase编号: 438520
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Nc1cc(nn1C)c1ccccn1
• InChI: InChI=1S/C19H23N7O2/c1-24-18(12-17(23-24)16-6-2-3-7-20-16)22-19(27)25-9-5-11-28-15(13-25)14-26-10-4-8-21-26/h2-4,6-8,10,12,15H,5,9,11,13-14H2,1H3,(H,22,27)
• InChIKey: AFANXBMTPVZDNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.132572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.173821
• LogD (pH = 7.4): 1.173972
• Log P: 1.1739748
• 摩尔折射率: 126.3856 cm^3
• 极化性: 40.55577 Å^3

Provided by Chembridge

• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.36