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

• ChemBase编号: 737266
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)C
• InChI: InChI=1S/C22H27N5OS/c1-5-6-11-26(4)21(28)18-13-24-27(20(18)16-7-8-16)22-23-10-9-19(25-22)17-12-14(2)29-15(17)3/h9-10,12-13,16H,5-8,11H2,1-4H3
• InChIKey: IBGUWCMOGGISGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-butyl-5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-methylpyrazole-4-carboxamide
• 别名: N-butyl-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): 5.1647944
• LogD (pH = 7.4): 5.164801
• Log P: 5.164801
• 摩尔折射率: 118.1011 cm^3
• 极化性: 44.847305 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -6.4
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5