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

• ChemBase编号: 850305
• 分子式: C23H22N6OS
• 平均质量: 430.52538
• 单一同位素质量: 430.15758035
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C1CC1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccs1)Cc1ccncc1
• InChI: InChI=1S/C23H22N6OS/c1-2-28(15-16-7-10-24-11-8-16)22(30)18-14-26-29(21(18)17-5-6-17)23-25-12-9-19(27-23)20-4-3-13-31-20/h3-4,7-14,17H,2,5-6,15H2,1H3
• InChIKey: SNQIPYLUDWYAOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.299888
• LogD (pH = 7.4): 3.4078758
• Log P: 3.4094954
• 摩尔折射率: 121.1033 cm^3
• 极化性: 46.34362 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 3.27
• LOG S: -5.48
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6