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

• ChemBase编号: 357089
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: n1(c(c(C(=O)NC(COC)CC)cn1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCC(NC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)CC
• InChI: InChI=1S/C22H27N5O2S/c1-5-16(12-29-4)25-21(28)18-11-24-27(20(18)15-6-7-15)22-23-9-8-19(26-22)17-10-13(2)30-14(17)3/h8-11,15-16H,5-7,12H2,1-4H3,(H,25,28)
• InChIKey: YMPXQEGNNWTJKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.567076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5093412
• LogD (pH = 7.4): 4.509348
• Log P: 4.5093484
• 摩尔折射率: 119.3171 cm^3
• 极化性: 45.54688 Å^3
• 极化表面积: 81.93 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: 1
• Log P: 3.25
• LOG S: -6.33
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6