2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}phenol

• ChemBase编号: 491918
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(O)cccc2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccccc1O)CN1CCCC1
• InChI: InChI=1S/C21H29N5O2/c1-2-26-19(15-24-11-5-6-12-24)22-23-20(26)16-9-13-25(14-10-16)21(28)17-7-3-4-8-18(17)27/h3-4,7-8,16,27H,2,5-6,9-15H2,1H3
• InChIKey: QGLLUFHCYNBBHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}phenol
• 别名: 2-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 8.206872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3839571
• LogD (pH = 7.4): 1.7094278
• Log P: 1.6687359
• 摩尔折射率: 111.3746 cm^3
• 极化性: 41.38678 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: 1.57
• LOG S: -2.76
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5