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

• ChemBase编号: 386855
• 分子式: C21H31N5O2S
• 平均质量: 417.56814
• 单一同位素质量: 417.21984626
• SMILES: c12c(nn(c1CCC(C2)N(Cc1cscc1)C)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1)Cc1cscc1
• InChI: InChI=1S/C21H31N5O2S/c1-24(14-16-5-12-29-15-16)17-3-4-19-18(13-17)20(23-25(19)2)21(27)22-6-7-26-8-10-28-11-9-26/h5,12,15,17H,3-4,6-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: ZOQGTOYMIIEXOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.90775
• LogD (pH = 7.4): 0.24576059
• Log P: 1.7047076
• 摩尔折射率: 128.2865 cm^3
• 极化性: 44.232105 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 2.56
• LOG S: -3.06
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7