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

• ChemBase编号: 865948
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: n1(c(c(cn1)C(=O)NCC1OCCC1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCC1CCCO1)C
• InChI: InChI=1S/C22H25N5O2S/c1-13-10-17(14(2)30-13)19-7-8-23-22(26-19)27-20(15-5-6-15)18(12-25-27)21(28)24-11-16-4-3-9-29-16/h7-8,10,12,15-16H,3-6,9,11H2,1-2H3,(H,24,28)
• InChIKey: LWLRLVSUCBXARD-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-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.456198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0358086
• LogD (pH = 7.4): 4.035815
• Log P: 4.0358152
• 摩尔折射率: 117.5855 cm^3
• 极化性: 44.822834 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.79
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6