1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-6-ol

• ChemBase编号: 603385
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: C1(C(=O)N2CC(CN(Cc3n(cnn3)C)CC2)O)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCN(CC(C1)O)Cc1nncn1C
• InChI: InChI=1S/C14H23N5O3/c1-17-10-15-16-12(17)8-18-4-5-19(7-11(21)6-18)13(22)14(9-20)2-3-14/h10-11,20-21H,2-9H2,1H3
• InChIKey: HEVMJLGSGNTUPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-{[1-(hydroxymethyl)cyclopropyl]carbonyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.35503
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6276612
• LogD (pH = 7.4): -2.373154
• Log P: -2.3687181
• 摩尔折射率: 81.9541 cm^3
• 极化性: 30.884771 Å^3
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.94
• LOG S: -1.11
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 4