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

• ChemBase编号: 317050
• 分子式: C26H26N6O2
• 平均质量: 454.52364
• 单一同位素质量: 454.2117241
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C1CC1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccc(c1)OC)Cc1ccncc1
• InChI: InChI=1S/C26H26N6O2/c1-3-31(17-18-9-12-27-13-10-18)25(33)22-16-29-32(24(22)19-7-8-19)26-28-14-11-23(30-26)20-5-4-6-21(15-20)34-2/h4-6,9-16,19H,3,7-8,17H2,1-2H3
• InChIKey: XIXXJODXWZGQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-ethyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-ethyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-ethyl-1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-N-(4-pyridinylmethyl)-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): 3.3650684
• LogD (pH = 7.4): 3.4730566
• Log P: 3.4746761
• 摩尔折射率: 130.6766 cm^3
• 极化性: 50.19588 Å^3
• 极化表面积: 86.03 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: 7
• 质子供体: 0
• Log P: 3.19
• LOG S: -5.14
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6