N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 750069
• 分子式: C26H28N6O3
• 平均质量: 472.53892
• 单一同位素质量: 472.22228879
• SMILES: n1(c(c(cn1)C(=O)NCC1N(CCC1)CC)c1occc1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cnn(c1c1ccco1)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C26H28N6O3/c1-3-31-14-6-8-18(31)16-28-25(33)20-17-29-32(24(20)23-11-7-15-35-23)26-27-13-12-21(30-26)19-9-4-5-10-22(19)34-2/h4-5,7,9-13,15,17-18H,3,6,8,14,16H2,1-2H3,(H,28,33)
• InChIKey: VDEQJUARHVPUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(2-furyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.379216
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28554413
• LogD (pH = 7.4): 2.018817
• Log P: 3.2325509
• 摩尔折射率: 133.616 cm^3
• 极化性: 52.78379 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.13
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6