N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-2-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 552890
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(nc(c1)C)C(C1CC1)C)NC(=O)Cn1nc(c2n(ccc2)C)cc1
• Canonical SMILES: O=C(Nc1cc(nn1C(C1CC1)C)C)Cn1ccc(n1)c1cccn1C
• InChI: InChI=1S/C19H24N6O/c1-13-11-18(25(21-13)14(2)15-6-7-15)20-19(26)12-24-10-8-16(22-24)17-5-4-9-23(17)3/h4-5,8-11,14-15H,6-7,12H2,1-3H3,(H,20,26)
• InChIKey: WNJOUZDYXSWQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-2-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-2-[3-(1-methylpyrrol-2-yl)pyrazol-1-yl]acetamide
• 别名: N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-2-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.021293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4150646
• LogD (pH = 7.4): 2.4156926
• Log P: 2.4157016
• 摩尔折射率: 122.7295 cm^3
• 极化性: 38.98807 Å^3
• 极化表面积: 69.67 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.11
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 6