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

• ChemBase编号: 742828
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC)CC
• InChI: InChI=1S/C22H25N5O2/c1-4-26(5-2)21(28)17-14-24-27(20(17)15-10-11-15)22-23-13-12-18(25-22)16-8-6-7-9-19(16)29-3/h6-9,12-15H,4-5,10-11H2,1-3H3
• InChIKey: BJHANNTWUYSKTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N,N-diethyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N,N-diethyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N,N-diethyl-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): 3.3246765
• LogD (pH = 7.4): 3.3246832
• Log P: 3.3246834
• 摩尔折射率: 112.9695 cm^3
• 极化性: 43.347473 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.82
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4