3-methyl-N-(oxolan-2-ylmethyl)-1-propyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 587966
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(Cc1ccccn1)CC1CCCO1)C
• InChI: InChI=1S/C19H26N4O2/c1-3-10-23-14-18(15(2)21-23)19(24)22(13-17-8-6-11-25-17)12-16-7-4-5-9-20-16/h4-5,7,9,14,17H,3,6,8,10-13H2,1-2H3
• InChIKey: OQJDJHDDNFNKSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(oxolan-2-ylmethyl)-1-propyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-(oxolan-2-ylmethyl)-1-propyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 3-methyl-1-propyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-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): 1.6988549
• LogD (pH = 7.4): 1.7164314
• Log P: 1.7166604
• 摩尔折射率: 107.8855 cm^3
• 极化性: 36.893265 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.09
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7