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

• ChemBase编号: 480602
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nn(c2c1cccc2)CC1CC1)NC(=O)Cn1ncc(c2oc(cc2)C)c1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)CC1CC1)Cn1ncc(c1)c1ccc(o1)C
• InChI: InChI=1S/C21H21N5O2/c1-14-6-9-19(28-14)16-10-22-25(12-16)13-20(27)23-21-17-4-2-3-5-18(17)26(24-21)11-15-7-8-15/h2-6,9-10,12,15H,7-8,11,13H2,1H3,(H,23,24,27)
• InChIKey: HGHYROQPLHPUOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.1278305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0421703
• LogD (pH = 7.4): 3.0421195
• Log P: 3.0421972
• 摩尔折射率: 129.4867 cm^3
• 极化性: 42.075363 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: 3.87
• LOG S: -5.24
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 6