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

• ChemBase编号: 476099
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCC3)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(Cc1n[nH]c2c1CCCC2)C)C
• InChI: InChI=1S/C17H25N5O/c1-4-9-22-10-14(12(2)20-22)17(23)21(3)11-16-13-7-5-6-8-15(13)18-19-16/h10H,4-9,11H2,1-3H3,(H,18,19)
• InChIKey: FCZNOTQUSGXNGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0360298
• LogD (pH = 7.4): 2.0362725
• Log P: 2.0362756
• 摩尔折射率: 102.9888 cm^3
• 极化性: 33.755043 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.11
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5