N-(1,4-dioxan-2-ylmethyl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 436415
• 分子式: C25H24FN5O3S
• 平均质量: 493.5531632
• 单一同位素质量: 493.15838887
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)c1sccc1)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1c1cccs1)C(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C25H24FN5O3S/c1-16-12-27-25(29-22(16)17-5-7-18(26)8-6-17)31-23(21-4-3-11-35-21)20(13-28-31)24(32)30(2)14-19-15-33-9-10-34-19/h3-8,11-13,19H,9-10,14-15H2,1-2H3
• InChIKey: LOUHTQLUWGLQHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-5-(thiophen-2-yl)pyrazole-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-N-methyl-5-(2-thienyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9401956
• LogD (pH = 7.4): 3.940197
• Log P: 3.940197
• 摩尔折射率: 131.6154 cm^3
• 极化性: 51.486057 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.47
• LOG S: -5.28
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6