1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 325999
• 分子式: C26H22N6O2
• 平均质量: 450.49188
• 单一同位素质量: 450.18042397
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccncc1)C1CC1)c1nc(c2oc3c(c2)cccc3)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1cc2c(o1)cccc2)NCCc1ccncc1
• InChI: InChI=1S/C26H22N6O2/c33-25(28-13-9-17-7-11-27-12-8-17)20-16-30-32(24(20)18-5-6-18)26-29-14-10-21(31-26)23-15-19-3-1-2-4-22(19)34-23/h1-4,7-8,10-12,14-16,18H,5-6,9,13H2,(H,28,33)
• InChIKey: MVTXNFCTLHAXGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[2-(pyridin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1-benzofuran-2-yl)-2-pyrimidinyl]-5-cyclopropyl-N-[2-(4-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4873295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3033473
• LogD (pH = 7.4): 3.4179125
• Log P: 3.4196491
• 摩尔折射率: 128.0417 cm^3
• 极化性: 50.239765 Å^3
• 极化表面积: 98.73 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: 7
• 质子供体: 1
• Log P: 3.11
• LOG S: -7.47
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7