5-cyclopropyl-N-(6-hydroxy-6-methylheptan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 745498
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: n1(c(c(C(=O)NC(CCCC(O)(C)C)C)cn1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C26H33N5O3/c1-17(8-7-14-26(2,3)33)29-24(32)20-16-28-31(23(20)18-11-12-18)25-27-15-13-21(30-25)19-9-5-6-10-22(19)34-4/h5-6,9-10,13,15-18,33H,7-8,11-12,14H2,1-4H3,(H,29,32)
• InChIKey: PHSVEXOIBZWVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(6-hydroxy-6-methylheptan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(6-hydroxy-6-methylheptan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(5-hydroxy-1,5-dimethylhexyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.602512
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.8329003
• LogD (pH = 7.4): 3.832907
• Log P: 3.8329072
• 摩尔折射率: 132.4547 cm^3
• 极化性: 51.33327 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.37
• LOG S: -6.99
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 9