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

• ChemBase编号: 394957
• 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)NCCc1ncccc1)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)NCCc1ccccn1
• InChI: InChI=1S/C23H22N6OS/c1-15-13-26-23(28-20(15)19-6-4-12-31-19)29-21(16-7-8-16)18(14-27-29)22(30)25-11-9-17-5-2-3-10-24-17/h2-6,10,12-14,16H,7-9,11H2,1H3,(H,25,30)
• InChIKey: BBQSSSDRMWIQMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.486548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6169138
• LogD (pH = 7.4): 3.6603322
• Log P: 3.6609175
• 摩尔折射率: 120.6764 cm^3
• 极化性: 46.267418 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.66
• LOG S: -7.32
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7