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

• ChemBase编号: 581197
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCOCC1)C1CC1)c1nc(c2cc(OC)ccc2)ccn1
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C24H28N6O3/c1-32-19-4-2-3-18(15-19)21-7-8-26-24(28-21)30-22(17-5-6-17)20(16-27-30)23(31)25-9-10-29-11-13-33-14-12-29/h2-4,7-8,15-17H,5-6,9-14H2,1H3,(H,25,31)
• InChIKey: YHHFIENKELZVMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.474264
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6487439
• LogD (pH = 7.4): 2.1742914
• Log P: 2.1875355
• 摩尔折射率: 125.6692 cm^3
• 极化性: 48.51964 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.15
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7