3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]propanamide

• ChemBase编号: 847470
• 分子式: C20H26N8O2
• 平均质量: 410.47284
• 单一同位素质量: 410.21787211
• SMILES: c1(n(nnn1)CCC(=O)NC(Cn1nccc1)c1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cccn1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H26N8O2/c29-20(7-10-28-19(23-24-25-28)16-26-11-13-30-14-12-26)22-18(15-27-9-4-8-21-27)17-5-2-1-3-6-17/h1-6,8-9,18H,7,10-16H2,(H,22,29)
• InChIKey: DYIHAYNXKNUUHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]propanamide
• 别名: 3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.334872
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.24255139
• LogD (pH = 7.4): 0.29363313
• Log P: 0.29432508
• 摩尔折射率: 135.2569 cm^3
• 极化性: 42.534084 Å^3
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.08
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 9