2-(1H-pyrazol-1-ylmethyl)-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 819045
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: C(=O)(N1CC(Cn2nccc2)OCCC1)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Nc1cccc(c1)Cn1ncnc1
• InChI: InChI=1S/C19H23N7O2/c27-19(23-17-5-1-4-16(10-17)11-26-15-20-14-22-26)24-7-3-9-28-18(12-24)13-25-8-2-6-21-25/h1-2,4-6,8,10,14-15,18H,3,7,9,11-13H2,(H,23,27)
• InChIKey: NVKMVURBWZPNIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.322972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9210321
• LogD (pH = 7.4): 0.9213787
• Log P: 0.9213836
• 摩尔折射率: 128.6837 cm^3
• 极化性: 39.233273 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: -0.21
• LOG S: -3.11
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5