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

• ChemBase编号: 788675
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)c1occc1)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1c1ccco1)c1nccc(n1)c1ccccc1OC)CCN(CC)CC
• InChI: InChI=1S/C27H32N6O3/c1-5-31(6-2)16-17-32(7-3)26(34)21-19-29-33(25(21)24-13-10-18-36-24)27-28-15-14-22(30-27)20-11-8-9-12-23(20)35-4/h8-15,18-19H,5-7,16-17H2,1-4H3
• InChIKey: UTVAJQHBMBKPJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.49708262
• LogD (pH = 7.4): 2.084571
• Log P: 3.7042782
• 摩尔折射率: 140.7987 cm^3
• 极化性: 55.360218 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.19
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 6