1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 334364
• 分子式: C26H20N6O4
• 平均质量: 480.4748
• 单一同位素质量: 480.15460315
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccncc1)c1occc1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1c1ccco1)c1nccc(n1)c1ccc2c(c1)OCO2)NCCc1ccncc1
• InChI: InChI=1S/C26H20N6O4/c33-25(28-11-7-17-5-9-27-10-6-17)19-15-30-32(24(19)22-2-1-13-34-22)26-29-12-8-20(31-26)18-3-4-21-23(14-18)36-16-35-21/h1-6,8-10,12-15H,7,11,16H2,(H,28,33)
• InChIKey: GQYVXWRENUJQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)-N-[2-(pyridin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-(2-furyl)-N-[2-(4-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.396107
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8516045
• LogD (pH = 7.4): 2.9661639
• Log P: 2.9679005
• 摩尔折射率: 130.1515 cm^3
• 极化性: 51.406597 Å^3
• 极化表面积: 117.19 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: 9
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.1
• 极化表面积: 117.19 Å^2
• 可自由旋转的化学键: 7