1-ethyl-5-methyl-N,N-bis(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 414375
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2cnccc2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C19H21N5O/c1-3-24-15(2)18(12-22-24)19(25)23(13-16-6-4-8-20-10-16)14-17-7-5-9-21-11-17/h4-12H,3,13-14H2,1-2H3
• InChIKey: FXYORDGXTIYSIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-methyl-N,N-bis(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-5-methyl-N,N-bis(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-ethyl-5-methyl-N,N-bis(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1245223
• LogD (pH = 7.4): 1.2670498
• Log P: 1.269069
• 摩尔折射率: 108.6429 cm^3
• 极化性: 36.40734 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.2
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6