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

• ChemBase编号: 334277
• 分子式: C17H28N8O2
• 平均质量: 376.45662
• 单一同位素质量: 376.23352218
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)CCn1c(nnn1)CN1CCOCC1)C
• Canonical SMILES: O=C(NC(c1c(C)nn(c1C)C)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H28N8O2/c1-12(17-13(2)20-23(4)14(17)3)18-16(26)5-6-25-15(19-21-22-25)11-24-7-9-27-10-8-24/h12H,5-11H2,1-4H3,(H,18,26)
• InChIKey: FUIVOYVNMILJKF-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-(trimethyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(trimethylpyrazol-4-yl)ethyl]propanamide
• 别名: 3-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.073481
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8732965
• LogD (pH = 7.4): -0.8203714
• Log P: -0.8196563
• 摩尔折射率: 125.6577 cm^3
• 极化性: 38.263367 Å^3
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.5
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 7