1-methyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 766474
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(n(nc(c1)CCC)C)C(=O)Nc1c2c(n(n1)C)cccc2N1CCOCC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C20H26N6O2/c1-4-6-14-13-17(25(3)22-14)20(27)21-19-18-15(24(2)23-19)7-5-8-16(18)26-9-11-28-12-10-26/h5,7-8,13H,4,6,9-12H2,1-3H3,(H,21,23,27)
• InChIKey: IXCBXDCMIDWKJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.818001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6201408
• LogD (pH = 7.4): 2.620203
• Log P: 2.6202054
• 摩尔折射率: 133.2395 cm^3
• 极化性: 41.500233 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.2
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5