3-(5-methylfuran-2-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 335450
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C21H20N6O2/c1-13-8-9-19(29-13)16-11-17(26-25-16)21(28)24-15-5-4-6-18-14(15)12-23-27(18)20-7-2-3-10-22-20/h2-3,7-12,15H,4-6H2,1H3,(H,24,28)(H,25,26)
• InChIKey: RPDCZBYUUPBIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.687849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.504202
• LogD (pH = 7.4): 2.4833136
• Log P: 2.5045943
• 摩尔折射率: 109.247 cm^3
• 极化性: 41.23103 Å^3
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.23
• LOG S: -6.58
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 4