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

• ChemBase编号: 546995
• 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(c1cn(nc1)c1ccccc1)C)CN1CCOCC1
• Canonical SMILES: O=C(NC(c1cnn(c1)c1ccccc1)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H26N8O2/c1-16(17-13-21-28(14-17)18-5-3-2-4-6-18)22-20(29)7-8-27-19(23-24-25-27)15-26-9-11-30-12-10-26/h2-6,13-14,16H,7-12,15H2,1H3,(H,22,29)
• InChIKey: WXDGASOOFDEZFQ-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-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(1-phenylpyrazol-4-yl)ethyl]propanamide
• 别名: 3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.100428
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.45569792
• LogD (pH = 7.4): 0.50668037
• Log P: 0.5073706
• 摩尔折射率: 125.3748 cm^3
• 极化性: 43.190933 Å^3
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.83
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 8