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

• ChemBase编号: 362744
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCOC)C(=O)NCc1oc(cc1)C
• Canonical SMILES: COCCNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C18H26N4O3/c1-12-4-6-14(25-12)11-20-18(23)17-15-10-13(19-8-9-24-3)5-7-16(15)22(2)21-17/h4,6,13,19H,5,7-11H2,1-3H3,(H,20,23)
• InChIKey: SJHPNXVQMOCYEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.088389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1248493
• LogD (pH = 7.4): -0.72557336
• Log P: 0.95390606
• 摩尔折射率: 107.3765 cm^3
• 极化性: 36.062138 Å^3
• 极化表面积: 81.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.99
• 极化表面积: 81.32 Å^2
• 可自由旋转的化学键: 6