N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 408072
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCO)c(n(nc1)CC)C
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cnn(c1C)CC
• InChI: InChI=1S/C16H26N4O2/c1-3-20-11(2)13(8-17-20)16(22)18-15-10-19(6-7-21)9-14(15)12-4-5-12/h8,12,14-15,21H,3-7,9-10H2,1-2H3,(H,18,22)/t14-,15+/m1/s1
• InChIKey: SZYFKKKBZXNAHV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.846627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7153707
• LogD (pH = 7.4): -0.9479876
• Log P: 0.055721305
• 摩尔折射率: 97.4766 cm^3
• 极化性: 32.62282 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.1
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6