N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 688282
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1n(c2c(c1CNC(=O)c1cc(n[nH]1)c1oc(cc1)C)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H19N5O2/c1-3-24-17-7-5-4-6-13(17)16(23-24)11-20-19(25)15-10-14(21-22-15)18-9-8-12(2)26-18/h4-10H,3,11H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: SKXDYWXNALJAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.689915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.173843
• LogD (pH = 7.4): 2.152941
• Log P: 2.1741219
• 摩尔折射率: 109.9729 cm^3
• 极化性: 38.917603 Å^3
• 极化表面积: 88.74 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.83
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 5