1-ethyl-N-[(5-methylthiophen-2-yl)methyl]-3-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 451891
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1ccc(s1)C)Cc1ccccn1)C(C)C
• InChI: InChI=1S/C21H26N4OS/c1-5-25-20(12-19(23-25)15(2)3)21(26)24(13-17-8-6-7-11-22-17)14-18-10-9-16(4)27-18/h6-12,15H,5,13-14H2,1-4H3
• InChIKey: JXJPMPMYTZWVIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(5-methylthiophen-2-yl)methyl]-3-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2045617
• LogD (pH = 7.4): 4.2220597
• Log P: 4.2222877
• 摩尔折射率: 120.7445 cm^3
• 极化性: 41.404972 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.58
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7