N-benzyl-5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 412728
• 分子式: C25H25N5OS
• 平均质量: 443.5639
• 单一同位素质量: 443.17798145
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C25H25N5OS/c1-16-13-20(17(2)32-16)22-11-12-26-25(28-22)30-23(19-9-10-19)21(14-27-30)24(31)29(3)15-18-7-5-4-6-8-18/h4-8,11-14,19H,9-10,15H2,1-3H3
• InChIKey: FSCITCYJDFZIIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-benzyl-5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-methylpyrazole-4-carboxamide
• 别名: N-benzyl-5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.5653687
• LogD (pH = 7.4): 5.5653753
• Log P: 5.5653753
• 摩尔折射率: 128.8401 cm^3
• 极化性: 48.91614 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.73
• LOG S: -6.62
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6