4-({3-[2-(1-benzofuran-2-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 786165
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(c2cc(c3oc4c(c3)cccc4)ncc2)CC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCC(C1)c1ccnc(c1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H20N4O3/c27-22(28)21-17(11-24-25-21)13-26-8-6-16(12-26)14-5-7-23-18(9-14)20-10-15-3-1-2-4-19(15)29-20/h1-5,7,9-11,16H,6,8,12-13H2,(H,24,25)(H,27,28)
• InChIKey: LCHSXCXWZMWWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-(1-benzofuran-2-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({3-[2-(1-benzofuran-2-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-({3-[2-(1-benzofuran-2-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9526165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32967257
• LogD (pH = 7.4): 0.31879428
• Log P: 0.33007
• 摩尔折射率: 108.6058 cm^3
• 极化性: 43.437878 Å^3
• 极化表面积: 95.25 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: 6
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.2
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 5