methyl 4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 651294
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2c(n[nH]c2)C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C18H20FN5O2/c1-26-18(25)16-11(9-20-23-16)10-24-7-3-2-4-15(24)17-21-13-6-5-12(19)8-14(13)22-17/h5-6,8-9,15H,2-4,7,10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: OWZOJWTZUXYSDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.957014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.291494
• LogD (pH = 7.4): 2.6874518
• Log P: 2.697076
• 摩尔折射率: 94.8952 cm^3
• 极化性: 36.993336 Å^3
• 极化表面积: 86.9 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: 2
• Log P: 1.78
• LOG S: -2.32
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5