N-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyethoxy)acetyl]pyrrolidin-3-yl]-1-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 564025
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C(=O)COCCOC)C2)C2CC2)cn(nc1)C
• Canonical SMILES: COCCOCC(=O)N1C[C@@H]([C@H](C1)NC(=O)c1cnn(c1)C)C1CC1
• InChI: InChI=1S/C17H26N4O4/c1-20-8-13(7-18-20)17(23)19-15-10-21(9-14(15)12-3-4-12)16(22)11-25-6-5-24-2/h7-8,12,14-15H,3-6,9-11H2,1-2H3,(H,19,23)/t14-,15+/m1/s1
• InChIKey: QXWGJJHZXDYDKI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyethoxy)acetyl]pyrrolidin-3-yl]-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-(2-methoxyethoxy)acetyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(2-methoxyethoxy)acetyl]pyrrolidin-3-yl}-1-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.514025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8047626
• LogD (pH = 7.4): -0.80474913
• Log P: -0.80474865
• 摩尔折射率: 103.0541 cm^3
• 极化性: 35.06619 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.63
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8