3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 740199
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1[nH]c(c(c1CCC(=O)N(Cc1cnccc1)CCOC)C)C
• Canonical SMILES: COCCN(C(=O)CCc1n[nH]c(c1C)C)Cc1cccnc1
• InChI: InChI=1S/C17H24N4O2/c1-13-14(2)19-20-16(13)6-7-17(22)21(9-10-23-3)12-15-5-4-8-18-11-15/h4-5,8,11H,6-7,9-10,12H2,1-3H3,(H,19,20)
• InChIKey: CMRULHUFZZJFBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.974368
• LogD (pH = 7.4): 1.0458674
• Log P: 1.0468801
• 摩尔折射率: 90.5359 cm^3
• 极化性: 34.15085 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.15
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8