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

• ChemBase编号: 785045
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(c(nnc1C1CCN(C(=O)CO)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C17H27N5O2/c23-12-16(24)21-9-5-13(6-10-21)17-19-18-15(22(17)14-3-4-14)11-20-7-1-2-8-20/h13-14,23H,1-12H2
• InChIKey: XEUCXDJIEGLQCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-hydroxyethan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-hydroxyethanone
• 别名: 2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.53401
• LogD (pH = 7.4): -1.1370581
• Log P: -0.97673774
• 摩尔折射率: 92.888 cm^3
• 极化性: 35.00319 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.52
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5