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

• ChemBase编号: 480805
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCO)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: OCCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C17H24N6O2/c24-11-6-16(25)21-9-4-13(5-10-21)17-20-19-15(23(17)14-2-3-14)12-22-8-1-7-18-22/h1,7-8,13-14,24H,2-6,9-12H2
• InChIKey: GICHWCIHAHLZIL-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}-3-hydroxypropan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-hydroxypropan-1-one
• 别名: 3-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.934858
• LogD (pH = 7.4): -0.9345895
• Log P: -0.93458605
• 摩尔折射率: 105.0197 cm^3
• 极化性: 35.032375 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.24
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6