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

• ChemBase编号: 597826
• 分子式: C24H24N6OS
• 平均质量: 444.55196
• 单一同位素质量: 444.17323042
• SMILES: n1(c(c(cn1)C(=O)NCCc1cnccc1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCc1cccnc1)C
• InChI: InChI=1S/C24H24N6OS/c1-15-12-19(16(2)32-15)21-8-11-27-24(29-21)30-22(18-5-6-18)20(14-28-30)23(31)26-10-7-17-4-3-9-25-13-17/h3-4,8-9,11-14,18H,5-7,10H2,1-2H3,(H,26,31)
• InChIKey: NDPPJRHRJYRHLM-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-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[2-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-[2-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 4.3217897
• LogD (pH = 7.4): 4.411382
• Log P: 4.4126883
• 摩尔折射率: 126.5415 cm^3
• 极化性: 48.017742 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.487319
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 2.95
• LOG S: -7.47
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6