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

• ChemBase编号: 367789
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12c(nn(c1CCC(C2)N1CCOCC1)C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCOCC1)C)NCc1ccc(o1)C
• InChI: InChI=1S/C19H26N4O3/c1-13-3-5-15(26-13)12-20-19(24)18-16-11-14(23-7-9-25-10-8-23)4-6-17(16)22(2)21-18/h3,5,14H,4,6-12H2,1-2H3,(H,20,24)
• InChIKey: GWFDTVZCJDFHSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.088205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12558429
• LogD (pH = 7.4): 1.1139717
• Log P: 1.1654291
• 摩尔折射率: 110.7022 cm^3
• 极化性: 37.177948 Å^3
• 极化表面积: 72.53 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: 1
• Log P: 1.8
• LOG S: -3.91
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4