5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 356124
• 分子式: C26H34N6O2
• 平均质量: 462.58716
• 单一同位素质量: 462.27432436
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C1CC1)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccc(c1)OC)CCN(CC)CC
• InChI: InChI=1S/C26H34N6O2/c1-5-30(6-2)15-16-31(7-3)25(33)22-18-28-32(24(22)19-11-12-19)26-27-14-13-23(29-26)20-9-8-10-21(17-20)34-4/h8-10,13-14,17-19H,5-7,11-12,15-16H2,1-4H3
• InChIKey: XLKIFZSEURTJBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethyl-1-[4-(3-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): 0.49293414
• LogD (pH = 7.4): 2.0804284
• Log P: 3.700136
• 摩尔折射率: 135.7372 cm^3
• 极化性: 52.241516 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.19
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6