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

• ChemBase编号: 758823
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n(c(nn1)C1CCN(C(=O)COCC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H26N6O2/c1-2-26-13-17(25)22-10-6-14(7-11-22)18-21-20-16(24(18)15-4-5-15)12-23-9-3-8-19-23/h3,8-9,14-15H,2,4-7,10-13H2,1H3
• InChIKey: MFZVPPSNYGAINL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-pyrazol-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-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-ethoxyethanone
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17193626
• LogD (pH = 7.4): -0.17166775
• Log P: -0.17166433
• 摩尔折射率: 109.8201 cm^3
• 极化性: 36.934612 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.19
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7