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

• ChemBase编号: 502930
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)CCO)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)CCO
• InChI: InChI=1S/C17H29N5O2/c1-2-22-15(13-20-8-3-4-9-20)18-19-17(22)14-5-10-21(11-6-14)16(24)7-12-23/h14,23H,2-13H2,1H3
• InChIKey: TUFSFVSYNKCUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-hydroxypropan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-hydroxypropan-1-one
• 别名: 3-{4-[4-ethyl-5-(pyrrolidin-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): -2.3973994
• LogD (pH = 7.4): -1.006138
• Log P: -0.8484816
• 摩尔折射率: 95.1248 cm^3
• 极化性: 35.723 Å^3
• 极化表面积: 74.49 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: 0.23
• LOG S: -3.15
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6