N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 606168
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12c(C(=O)N[C@@H]3[C@H](CN(C(=O)C)C3)C3CC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C
• InChI: InChI=1S/C18H23N5O2/c1-10-6-11(2)23-17(20-10)14(7-19-23)18(25)21-16-9-22(12(3)24)8-15(16)13-4-5-13/h6-7,13,15-16H,4-5,8-9H2,1-3H3,(H,21,25)/t15-,16+/m1/s1
• InChIKey: KOXMCSAZSUBGCD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.908228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -8.58196E-4
• LogD (pH = 7.4): -8.546378E-4
• Log P: -8.5338333E-4
• 摩尔折射率: 104.1106 cm^3
• 极化性: 35.122337 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.96
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 3