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

• ChemBase编号: 663088
• 分子式: C17H28N8O2
• 平均质量: 376.45662
• 单一同位素质量: 376.23352218
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1c(n(nc1)C)C)C)CN1CCOCC1
• Canonical SMILES: O=C(N(Cc1cnn(c1C)C)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H28N8O2/c1-14-15(11-18-23(14)3)12-22(2)17(26)5-4-6-25-16(19-20-21-25)13-24-7-9-27-10-8-24/h11H,4-10,12-13H2,1-3H3
• InChIKey: DGSINPSRSKDAJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.9037615
• LogD (pH = 7.4): -0.8559094
• Log P: -0.85526425
• 摩尔折射率: 126.2991 cm^3
• 极化性: 38.34063 Å^3
• 极化表面积: 94.2 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: 0
• Log P: -1.18
• LOG S: -2.25
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 8