N-methyl-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(1H-pyrazol-3-ylmethyl)butanamide

• ChemBase编号: 322960
• 分子式: C15H24N8O2
• 平均质量: 348.40346
• 单一同位素质量: 348.20222205
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1n[nH]cc1)C)CN1CCOCC1
• Canonical SMILES: O=C(N(Cc1n[nH]cc1)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C15H24N8O2/c1-21(11-13-4-5-16-17-13)15(24)3-2-6-23-14(18-19-20-23)12-22-7-9-25-10-8-22/h4-5H,2-3,6-12H2,1H3,(H,16,17)
• InChIKey: LCOPOBJXQLUTFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185533
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1453465
• LogD (pH = 7.4): -1.0976727
• Log P: -1.0970298
• 摩尔折射率: 105.4112 cm^3
• 极化性: 34.834232 Å^3
• 极化表面积: 105.06 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: 7
• 质子供体: 1
• Log P: -1.49
• LOG S: -1.78
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 8