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

• ChemBase编号: 477360
• 分子式: C26H26N6O2
• 平均质量: 454.52364
• 单一同位素质量: 454.2117241
• SMILES: n1(c(c(cn1)C(=O)NCCCc1ccncc1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C26H26N6O2/c1-34-23-7-3-2-6-20(23)22-12-16-29-26(31-22)32-24(19-8-9-19)21(17-30-32)25(33)28-13-4-5-18-10-14-27-15-11-18/h2-3,6-7,10-12,14-17,19H,4-5,8-9,13H2,1H3,(H,28,33)
• InChIKey: HJDKYYWXHXXLMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.49173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5107148
• LogD (pH = 7.4): 3.6256783
• Log P: 3.6274219
• 摩尔折射率: 130.3873 cm^3
• 极化性: 50.201984 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.2
• LOG S: -6.84
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 8