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

• ChemBase编号: 829612
• 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(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccs1)CCc1ccccn1
• InChI: InChI=1S/C23H22N6OS/c1-28(13-10-17-5-2-3-11-24-17)22(30)18-15-26-29(21(18)16-7-8-16)23-25-12-9-19(27-23)20-6-4-14-31-20/h2-6,9,11-12,14-16H,7-8,10,13H2,1H3
• InChIKey: VBUISPOPLYAYIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-methyl-N-[2-(2-pyridinyl)ethyl]-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): 3.3271925
• LogD (pH = 7.4): 3.3705876
• Log P: 3.3711722
• 摩尔折射率: 120.5319 cm^3
• 极化性: 46.346336 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: 2.65
• LOG S: -6.05
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 7