N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 442775
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: n1c(n[nH]c1C)CCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C14H22N4O/c1-9-15-13(18-17-9)7-8-14(19)16-12-6-5-10-3-2-4-11(10)12/h10-12H,2-8H2,1H3,(H,16,19)(H,15,17,18)/t10-,11-,12-/m0/s1
• InChIKey: SLHBYGCOQWGIKD-SRVKXCTJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• 别名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.131256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5105866
• LogD (pH = 7.4): 1.5036097
• Log P: 1.5113814
• 摩尔折射率: 73.829 cm^3
• 极化性: 28.036728 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.0
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4