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

• ChemBase编号: 448989
• 分子式: C24H23N5O2S
• 平均质量: 445.53672
• 单一同位素质量: 445.157246
• SMILES: n1(c(c(cn1)C(=O)NCCc1sccc1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCc1cccs1
• InChI: InChI=1S/C24H23N5O2S/c1-31-21-7-3-2-6-18(21)20-11-13-26-24(28-20)29-22(16-8-9-16)19(15-27-29)23(30)25-12-10-17-5-4-14-32-17/h2-7,11,13-16H,8-10,12H2,1H3,(H,25,30)
• InChIKey: RTUVSGKPWAARFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[2-(thiophen-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[2-(thiophen-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N-[2-(2-thienyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.48693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3134003
• LogD (pH = 7.4): 4.3134065
• Log P: 4.313407
• 摩尔折射率: 124.9435 cm^3
• 极化性: 47.908615 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -7.1
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7