4-{5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}morpholine

• ChemBase编号: 660821
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C1CC1)C(=O)N1CCOCC1
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H23N5O3/c1-29-17-4-2-3-16(13-17)19-7-8-23-22(25-19)27-20(15-5-6-15)18(14-24-27)21(28)26-9-11-30-12-10-26/h2-4,7-8,13-15H,5-6,9-12H2,1H3
• InChIKey: NZVOVDLCIWQYHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}morpholine
• IUPAC传统名: 4-{5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}morpholine
• 别名: 4-({5-cyclopropyl-1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3925602
• LogD (pH = 7.4): 2.392567
• Log P: 2.392567
• 摩尔折射率: 112.5468 cm^3
• 极化性: 43.31156 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.65
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4