6-[(diethylamino)methyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 818735
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(Cc1n[nH]cc1)C)CC
• InChI: InChI=1S/C17H23N7O/c1-4-23(5-2)10-13-8-18-16-15(9-20-24(16)11-13)17(25)22(3)12-14-6-7-19-21-14/h6-9,11H,4-5,10,12H2,1-3H3,(H,19,21)
• InChIKey: ZDHSZMCMJYMPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.185406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1085556
• LogD (pH = 7.4): -0.34807086
• Log P: 0.7161067
• 摩尔折射率: 108.4631 cm^3
• 极化性: 36.057915 Å^3
• 极化表面积: 82.42 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: 5
• 质子供体: 1
• Log P: -1.54
• LOG S: -1.68
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 7