5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 402180
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC)CC=C
• InChI: InChI=1S/C24H25N5O2/c1-4-14-28(15-5-2)23(30)19-16-26-29(22(19)17-10-11-17)24-25-13-12-20(27-24)18-8-6-7-9-21(18)31-3/h4-9,12-13,16-17H,1-2,10-11,14-15H2,3H3
• InChIKey: LCFGCCBYLYZTPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N,N-bis(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N,N-diallyl-5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.07356
• LogD (pH = 7.4): 4.073567
• Log P: 4.073567
• 摩尔折射率: 121.7977 cm^3
• 极化性: 46.55386 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.37
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8