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

• ChemBase编号: 845838
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n1(c(c(cn1)C(=O)NCC=C)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: C=CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C20H21N5OS/c1-4-8-21-19(26)16-11-23-25(18(16)14-5-6-14)20-22-9-7-17(24-20)15-10-12(2)27-13(15)3/h4,7,9-11,14H,1,5-6,8H2,2-3H3,(H,21,26)
• InChIKey: HOIFZXPLNWDMPA-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-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N-allyl-5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.496014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3484693
• LogD (pH = 7.4): 4.3484755
• Log P: 4.348476
• 摩尔折射率: 108.4935 cm^3
• 极化性: 40.923527 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -6.54
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6