N-[(3R,4S)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase编号: 605475
• 分子式: C15H23ClN4O2
• 平均质量: 326.82172
• 单一同位素质量: 326.15095368
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C[C@@H]([C@@H](NC(=O)CCO)C1)C1CC1
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C15H23ClN4O2/c1-9-15(16)13(19-18-9)8-20-6-11(10-2-3-10)12(7-20)17-14(22)4-5-21/h10-12,21H,2-8H2,1H3,(H,17,22)(H,18,19)/t11-,12+/m1/s1
• InChIKey: UPKHTSNTBVBQCO-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC传统名: N-[(3R,4S)-1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• 别名: N-{(3R*,4S*)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-cyclopropyl-3-pyrrolidinyl}-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 13.689211
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3418092
• LogD (pH = 7.4): -0.09358994
• Log P: 0.011257312
• 摩尔折射率: 85.6875 cm^3
• 极化性: 33.011745 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 0.06
• LOG S: -2.94
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6