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

• ChemBase编号: 841035
• 分子式: C22H22N6OS2
• 平均质量: 450.57968
• 单一同位素质量: 450.12965135
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(cs1)C)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1csc(n1)CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C22H22N6OS2/c1-12-11-30-19(26-12)10-24-21(29)17-9-25-28(20(17)15-4-5-15)22-23-7-6-18(27-22)16-8-13(2)31-14(16)3/h6-9,11,15H,4-5,10H2,1-3H3,(H,24,29)
• InChIKey: ABIQUSVVHJBRSY-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-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1973715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2048736
• LogD (pH = 7.4): 4.205026
• Log P: 4.2050285
• 摩尔折射率: 123.0703 cm^3
• 极化性: 46.630447 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.16
• LOG S: -7.71
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6