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

• ChemBase编号: 392257
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCC(C)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: CC(CCNC1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1)C
• InChI: InChI=1S/C20H35N5O2/c1-15(2)6-7-21-16-4-5-18-17(14-16)19(23-24(18)3)20(26)22-8-9-25-10-12-27-13-11-25/h15-16,21H,4-14H2,1-3H3,(H,22,26)
• InChIKey: IVBBZMFNRRRYJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2786255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2902803
• LogD (pH = 7.4): -1.042449
• Log P: 1.4276627
• 摩尔折射率: 119.6956 cm^3
• 极化性: 41.499485 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.0
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7