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

• ChemBase编号: 821517
• 分子式: C22H29N5O3S
• 平均质量: 443.56236
• 单一同位素质量: 443.19911081
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)COC)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)N(C(C)C)CCOC
• InChI: InChI=1S/C22H29N5O3S/c1-14(2)26(9-10-29-5)21(28)18-12-24-27(20(18)13-30-6)22-23-8-7-19(25-22)17-11-15(3)31-16(17)4/h7-8,11-12,14H,9-10,13H2,1-6H3
• InChIKey: QFGDNHAUNHTTKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-methoxyethyl)-5-(methoxymethyl)-N-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-isopropyl-N-(2-methoxyethyl)-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-isopropyl-N-(2-methoxyethyl)-5-(methoxymethyl)-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): 3.7397554
• LogD (pH = 7.4): 3.739757
• Log P: 3.739757
• 摩尔折射率: 123.5399 cm^3
• 极化性: 47.05083 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.19
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6