5-cyclopropyl-N-(2-methoxyethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 753343
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC)C(C)C
• InChI: InChI=1S/C24H29N5O3/c1-16(2)28(13-14-31-3)23(30)19-15-26-29(22(19)17-9-10-17)24-25-12-11-20(27-24)18-7-5-6-8-21(18)32-4/h5-8,11-12,15-17H,9-10,13-14H2,1-4H3
• InChIKey: JVMKJANROSXCSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(2-methoxyethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-isopropyl-N-(2-methoxyethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-isopropyl-N-(2-methoxyethyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3374681
• LogD (pH = 7.4): 3.3374748
• Log P: 3.337475
• 摩尔折射率: 123.6832 cm^3
• 极化性: 47.722744 Å^3
• 极化表面积: 82.37 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: 0
• Log P: 2.57
• LOG S: -4.48
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6