N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 486414
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(C(=O)N(C(Cc2ncccc2C)C)C)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: CC(N(C(=O)c1[nH]nc(c1)c1cccn1C)C)Cc1ncccc1C
• InChI: InChI=1S/C19H23N5O/c1-13-7-5-9-20-15(13)11-14(2)24(4)19(25)17-12-16(21-22-17)18-8-6-10-23(18)3/h5-10,12,14H,11H2,1-4H3,(H,21,22)
• InChIKey: HUWDEZSXAAMXEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.348185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3780515
• LogD (pH = 7.4): 2.500681
• Log P: 2.507342
• 摩尔折射率: 98.8848 cm^3
• 极化性: 38.21864 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.89
• LOG S: -1.12
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5