5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1-methoxypropan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 676710
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: n1(c(c(C(=O)NC(COC)C)cn1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCC(NC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)C
• InChI: InChI=1S/C21H25N5O2S/c1-12(11-28-4)24-20(27)17-10-23-26(19(17)15-5-6-15)21-22-8-7-18(25-21)16-9-13(2)29-14(16)3/h7-10,12,15H,5-6,11H2,1-4H3,(H,24,27)
• InChIKey: QFRYCIYBICPXSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1-methoxypropan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1-methoxypropan-2-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(2-methoxy-1-methylethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.570769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9868188
• LogD (pH = 7.4): 3.9868255
• Log P: 3.9868257
• 摩尔折射率: 114.7931 cm^3
• 极化性: 43.708107 Å^3
• 极化表面积: 81.93 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: 1
• Log P: 2.72
• LOG S: -6.36
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6