ethyl 4-[({[2-(azocan-1-yl)pyridin-3-yl]methyl}amino)methyl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 555850
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(c[nH]n1)CNCc1c(N2CCCCCCC2)nccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CNCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C20H29N5O2/c1-2-27-20(26)18-17(15-23-24-18)14-21-13-16-9-8-10-22-19(16)25-11-6-4-3-5-7-12-25/h8-10,15,21H,2-7,11-14H2,1H3,(H,23,24)
• InChIKey: UIBJWPZRLAQBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({[2-(azocan-1-yl)pyridin-3-yl]methyl}amino)methyl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-[({[2-(azocan-1-yl)pyridin-3-yl]methyl}amino)methyl]-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-[({[2-(1-azocanyl)-3-pyridinyl]methyl}amino)methyl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.968084
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6878006
• LogD (pH = 7.4): 3.1532128
• Log P: 3.3307195
• 摩尔折射率: 107.9371 cm^3
• 极化性: 40.614872 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.34
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6