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

• ChemBase编号: 464559
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCO
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C18H30N4O2/c1-4-22-17(9-15(20-22)12(2)3)18(24)19-16-11-21(7-8-23)10-14(16)13-5-6-13/h9,12-14,16,23H,4-8,10-11H2,1-3H3,(H,19,24)/t14-,16+/m1/s1
• InChIKey: VLCXWKGWAOMEIO-ZBFHGGJFSA-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-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.464682
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6140031
• LogD (pH = 7.4): 0.15403137
• Log P: 1.1510534
• 摩尔折射率: 105.9973 cm^3
• 极化性: 36.29586 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.53
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7