N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 554553
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12c(cnn1cc(cn2)CCO)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H24N6O2/c1-13-7-14(2)25(23-13)12-19(4-5-19)11-21-18(27)16-9-22-24-10-15(3-6-26)8-20-17(16)24/h7-10,26H,3-6,11-12H2,1-2H3,(H,21,27)
• InChIKey: MJZSBVXPNVYLMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.811154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37399527
• LogD (pH = 7.4): 0.3769821
• Log P: 0.37702182
• 摩尔折射率: 123.8757 cm^3
• 极化性: 37.899467 Å^3
• 极化表面积: 97.34 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: 2
• Log P: 0.78
• LOG S: -2.55
• 极化表面积: 97.34 Å^2
• 可自由旋转的化学键: 7