methyl 3-({4-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)benzoate

• ChemBase编号: 556868
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(cn(nc1)CCO)C1=CCN(Cc2cc(C(=O)OC)ccc2)CC1
• Canonical SMILES: OCCn1ncc(c1)C1=CCN(CC1)Cc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C19H23N3O3/c1-25-19(24)17-4-2-3-15(11-17)13-21-7-5-16(6-8-21)18-12-20-22(14-18)9-10-23/h2-5,11-12,14,23H,6-10,13H2,1H3
• InChIKey: USWFDXYQWCPXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({4-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 3-({4-[1-(2-hydroxyethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)benzoate
• 别名: methyl 3-{[4-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.398737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32681462
• LogD (pH = 7.4): 1.3666688
• Log P: 1.8161281
• 摩尔折射率: 109.3033 cm^3
• 极化性: 37.047253 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.27
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7