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

• ChemBase编号: 360796
• 分子式: C26H41N5O2
• 平均质量: 455.63604
• 单一同位素质量: 455.32602558
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1C2CC3CC1CC(C2)C3)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1C3CC4CC1CC(C3)C4)CC2)C)NCCN1CCOCC1
• InChI: InChI=1S/C26H41N5O2/c1-30-24-3-2-21(28-16-23-19-11-17-10-18(13-19)14-20(23)12-17)15-22(24)25(29-30)26(32)27-4-5-31-6-8-33-9-7-31/h17-21,23,28H,2-16H2,1H3,(H,27,32)
• InChIKey: ISQSJNOJMYTWNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5774982
• LogD (pH = 7.4): -0.5073454
• Log P: 2.1516523
• 摩尔折射率: 141.6084 cm^3
• 极化性: 50.360703 Å^3
• 极化表面积: 71.42 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: 3.23
• LOG S: -4.25
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7