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

• ChemBase编号: 686756
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(c(c(cn1)C(=O)NCC)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C19H21N5OS/c1-4-20-18(25)15-10-22-24(17(15)13-5-6-13)19-21-8-7-16(23-19)14-9-11(2)26-12(14)3/h7-10,13H,4-6H2,1-3H3,(H,20,25)
• InChIKey: KMYJMMJDTVTWEM-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-ethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-ethylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-ethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.495685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9740272
• LogD (pH = 7.4): 3.9740338
• Log P: 3.9740343
• 摩尔折射率: 104.0794 cm^3
• 极化性: 39.325855 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -6.34
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4