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

• ChemBase编号: 714053
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(n(nnn1)CCCC(=O)NCc1c(cncc1)C)CN1CCOCC1
• Canonical SMILES: O=C(NCc1ccncc1C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H25N7O2/c1-14-11-18-5-4-15(14)12-19-17(25)3-2-6-24-16(20-21-22-24)13-23-7-9-26-10-8-23/h4-5,11H,2-3,6-10,12-13H2,1H3,(H,19,25)
• InChIKey: VWIRGEPKGUZQBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.031449
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7346139
• LogD (pH = 7.4): -0.41661558
• Log P: -0.41061273
• 摩尔折射率: 110.2336 cm^3
• 极化性: 37.007374 Å^3
• 极化表面积: 98.06 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: -0.91
• LOG S: -1.05
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 8