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

• ChemBase编号: 637548
• 分子式: C23H35N5O3
• 平均质量: 429.5557
• 单一同位素质量: 429.27399001
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1nn(c2c1CC(NCC(N1CCOCC1)(C)C)CC2)C
• InChI: InChI=1S/C23H35N5O3/c1-16-5-7-18(31-16)14-24-22(29)21-19-13-17(6-8-20(19)27(4)26-21)25-15-23(2,3)28-9-11-30-12-10-28/h5,7,17,25H,6,8-15H2,1-4H3,(H,24,29)
• InChIKey: YSUVAAIDDHMVFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.088405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8061305
• LogD (pH = 7.4): -0.7386004
• Log P: 1.4981773
• 摩尔折射率: 132.4836 cm^3
• 极化性: 46.05016 Å^3
• 极化表面积: 84.56 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: 7
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.83
• 极化表面积: 84.56 Å^2
• 可自由旋转的化学键: 7