N-butyl-5-(methoxymethyl)-N-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 352763
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)COC)C(=O)N(CCCC)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N(CCCC)C
• InChI: InChI=1S/C19H23N5O2S/c1-4-5-10-23(2)18(25)14-12-21-24(16(14)13-26-3)19-20-9-8-15(22-19)17-7-6-11-27-17/h6-9,11-12H,4-5,10,13H2,1-3H3
• InChIKey: XAZYTQBCQJZWCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-5-(methoxymethyl)-N-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-butyl-5-(methoxymethyl)-N-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-butyl-5-(methoxymethyl)-N-methyl-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): 3.0422316
• LogD (pH = 7.4): 3.042233
• Log P: 3.042233
• 摩尔折射率: 106.8741 cm^3
• 极化性: 40.995865 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.42
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5