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

• ChemBase编号: 596217
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(C)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: CC(CNC1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1)C
• InChI: InChI=1S/C19H33N5O2/c1-14(2)13-21-15-4-5-17-16(12-15)18(22-23(17)3)19(25)20-6-7-24-8-10-26-11-9-24/h14-15,21H,4-13H2,1-3H3,(H,20,25)
• InChIKey: IHVCJAWUHRXHSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[(2-methylpropyl)amino]-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-[(2-methylpropyl)amino]-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(isobutylamino)-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: 14.278632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6626484
• LogD (pH = 7.4): -1.496381
• Log P: 1.0610478
• 摩尔折射率: 115.0176 cm^3
• 极化性: 39.660786 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: 1.41
• LOG S: -2.64
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6