1,3-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 439149
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(C(=O)N(Cc2cscc2)CC2OCCC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N(Cc1cscc1)CC1CCCO1)C
• InChI: InChI=1S/C16H21N3O2S/c1-12-15(10-18(2)17-12)16(20)19(8-13-5-7-22-11-13)9-14-4-3-6-21-14/h5,7,10-11,14H,3-4,6,8-9H2,1-2H3
• InChIKey: YJMRGRBJZKKEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 1,3-dimethyl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7538284
• LogD (pH = 7.4): 1.7539707
• Log P: 1.7539725
• 摩尔折射率: 98.3978 cm^3
• 极化性: 32.78907 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.2
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5