N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2-[3,5-dimethyl-4-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 605276
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c2oc(cc2)C)c(n(nc1C)CC(=O)Nc1n(ncc1)CC1CC1)C
• Canonical SMILES: O=C(Nc1ccnn1CC1CC1)Cn1nc(c(c1C)c1ccc(o1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-12-4-7-16(26-12)19-13(2)22-23(14(19)3)11-18(25)21-17-8-9-20-24(17)10-15-5-6-15/h4,7-9,15H,5-6,10-11H2,1-3H3,(H,21,25)
• InChIKey: NYEKZYOYFFNNEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2-[3,5-dimethyl-4-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-[2-(cyclopropylmethyl)pyrazol-3-yl]-2-[3,5-dimethyl-4-(5-methylfuran-2-yl)pyrazol-1-yl]acetamide
• 别名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2-[3,5-dimethyl-4-(5-methyl-2-furyl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.052064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8482506
• LogD (pH = 7.4): 1.8490728
• Log P: 1.8490843
• 摩尔折射率: 121.84 cm^3
• 极化性: 38.089836 Å^3
• 极化表面积: 77.88 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.85
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 6