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

• ChemBase编号: 770674
• 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(CCc1ncccc1)C
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C26H26N6O2/c1-31(15-12-20-7-3-4-13-27-20)25(33)22-17-29-32(24(22)18-9-10-18)26-28-14-11-23(30-26)19-6-5-8-21(16-19)34-2/h3-8,11,13-14,16-18H,9-10,12,15H2,1-2H3
• InChIKey: RFOFJFAGDAFBPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.71
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: 2.57

JChem

• 摩尔折射率: 130.1052 cm^3
• 极化性: 50.198624 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.392373
• LogD (pH = 7.4): 3.4357684
• Log P: 3.4363527