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

• ChemBase编号: 642492
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12c(nn(c1CCC(C2)N1CCCCC1)C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCCCC1)C)NCc1ccc(o1)C
• InChI: InChI=1S/C20H28N4O2/c1-14-6-8-16(26-14)13-21-20(25)19-17-12-15(24-10-4-3-5-11-24)7-9-18(17)23(2)22-19/h6,8,15H,3-5,7,9-13H2,1-2H3,(H,21,25)
• InChIKey: DFFFEYBVOMBWHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.088209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.76853526
• LogD (pH = 7.4): 0.9458611
• Log P: 2.2342956
• 摩尔折射率: 113.7697 cm^3
• 极化性: 38.29869 Å^3

Provided by Chembridge

• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.12