N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 416424
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1n(c(c(c1C)CCC(=O)NC(c1n(ncc1)C)COC)C)C
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H25N5O2/c1-11-13(12(2)20(3)19-11)6-7-16(22)18-14(10-23-5)15-8-9-17-21(15)4/h8-9,14H,6-7,10H2,1-5H3,(H,18,22)
• InChIKey: UBXJFUXBWROSNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.769496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3135926
• LogD (pH = 7.4): 0.3161789
• Log P: 0.31621364
• 摩尔折射率: 111.4373 cm^3
• 极化性: 33.55665 Å^3
• 极化表面积: 73.97 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: 1
• Log P: -0.05
• LOG S: -2.8
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7