1-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-ethoxyethan-1-one

• ChemBase编号: 849163
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(n(c(nn1)C1CCN(C(=O)COCC)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C17H25N7O2/c1-2-26-10-16(25)22-7-5-13(6-8-22)17-21-20-15(24(17)14-3-4-14)9-23-12-18-11-19-23/h11-14H,2-10H2,1H3
• InChIKey: GEUJEYNEFSYBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-ethoxyethan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-ethoxyethanone
• 别名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(ethoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.82413
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8585409
• LogD (pH = 7.4): -0.85818845
• Log P: -0.858184
• 摩尔折射率: 108.9942 cm^3
• 极化性: 36.0883 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.33
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 7