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

• ChemBase编号: 427622
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)C(C)C
• InChI: InChI=1S/C23H29N5O2S/c1-14(2)27(10-11-30-5)22(29)19-13-25-28(21(19)17-6-7-17)23-24-9-8-20(26-23)18-12-15(3)31-16(18)4/h8-9,12-14,17H,6-7,10-11H2,1-5H3
• InChIKey: HETCZBWGSUIBSM-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-(2-methoxyethyl)-N-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-isopropyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-isopropyl-N-(2-methoxyethyl)-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): 4.567303
• LogD (pH = 7.4): 4.56731
• Log P: 4.56731
• 摩尔折射率: 124.4384 cm^3
• 极化性: 47.386093 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: 3.7
• LOG S: -5.63
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6