5-cyclopropyl-N-[3-(pyridin-4-yl)propyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 659891
• 分子式: C23H22N6OS
• 平均质量: 430.52538
• 单一同位素质量: 430.15758035
• SMILES: n1(c(c(cn1)C(=O)NCCCc1ccncc1)C1CC1)c1nc(c2sccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1cccs1)NCCCc1ccncc1
• InChI: InChI=1S/C23H22N6OS/c30-22(25-10-1-3-16-7-11-24-12-8-16)18-15-27-29(21(18)17-5-6-17)23-26-13-9-19(28-23)20-4-2-14-31-20/h2,4,7-9,11-15,17H,1,3,5-6,10H2,(H,25,30)
• InChIKey: LSHOJFVWSLPUSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[3-(pyridin-4-yl)propyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[3-(pyridin-4-yl)propyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[3-(4-pyridinyl)propyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4455342
• LogD (pH = 7.4): 3.5604975
• Log P: 3.5622413
• 摩尔折射率: 120.814 cm^3
• 极化性: 46.345963 Å^3
• 极化表面积: 85.59 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: 2.84
• LOG S: -7.14
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 8