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

• ChemBase编号: 618672
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1(c(c(C(=O)NC2CCCC2)cn1)C)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C20H23N5OS/c1-12-10-16(14(3)27-12)18-8-9-21-20(24-18)25-13(2)17(11-22-25)19(26)23-15-6-4-5-7-15/h8-11,15H,4-7H2,1-3H3,(H,23,26)
• InChIKey: CZUXBKVWHJCWSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.697541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5481496
• LogD (pH = 7.4): 4.5481586
• Log P: 4.5481586
• 摩尔折射率: 108.5506 cm^3
• 极化性: 41.167004 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -6.6
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4