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

• ChemBase编号: 484127
• 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)c2cc(O)ccc2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cccc(c1)O)CN1CCCC1
• InChI: InChI=1S/C21H29N5O2/c1-2-26-19(15-24-10-3-4-11-24)22-23-20(26)16-8-12-25(13-9-16)21(28)17-6-5-7-18(27)14-17/h5-7,14,16,27H,2-4,8-13,15H2,1H3
• InChIKey: CAUFLXXATAACMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 3-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}phenol
• 别名: 3-({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: 8.825608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26647004
• LogD (pH = 7.4): 1.1088455
• Log P: 1.176364
• 摩尔折射率: 111.3746 cm^3
• 极化性: 41.38476 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: 1.22
• LOG S: -2.46
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5