N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 781819
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H26N4O3/c1-13-6-7-17(26-13)16(23-8-10-25-11-9-23)12-20-19(24)18-14-4-2-3-5-15(14)21-22-18/h6-7,16H,2-5,8-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: YNGSUXULANBFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.053157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5099729
• LogD (pH = 7.4): 1.7930162
• Log P: 1.7981366
• 摩尔折射率: 99.7792 cm^3
• 极化性: 37.256443 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.13
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5