3-methyl-1-propyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 701666
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(C(=O)NC2Cc3c([nH]nc3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC1CCc2c(C1)cn[nH]2)C
• InChI: InChI=1S/C15H21N5O/c1-3-6-20-9-13(10(2)19-20)15(21)17-12-4-5-14-11(7-12)8-16-18-14/h8-9,12H,3-7H2,1-2H3,(H,16,18)(H,17,21)
• InChIKey: UOXRUYPOPXQJED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-propyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-1-propyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrazole-4-carboxamide
• 别名: 3-methyl-1-propyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.136082
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1115087
• LogD (pH = 7.4): 1.111755
• Log P: 1.111759
• 摩尔折射率: 93.4679 cm^3
• 极化性: 30.235447 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.72
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4