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

• ChemBase编号: 361598
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCC1CN(C(C)C)CCO1
• Canonical SMILES: CC(N1CCOC(C1)CCNC(=O)c1nn(c2c1CCCC2)C)C
• InChI: InChI=1S/C18H30N4O2/c1-13(2)22-10-11-24-14(12-22)8-9-19-18(23)17-15-6-4-5-7-16(15)21(3)20-17/h13-14H,4-12H2,1-3H3,(H,19,23)
• InChIKey: QRKOZKATVBTTJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[4-(propan-2-yl)morpholin-2-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(4-isopropylmorpholin-2-yl)ethyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[2-(4-isopropylmorpholin-2-yl)ethyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.315332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4573919
• LogD (pH = 7.4): 1.2611636
• Log P: 1.7708743
• 摩尔折射率: 106.8748 cm^3
• 极化性: 36.294643 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.54
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5