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

• ChemBase编号: 773960
• 分子式: C17H27ClN4O2
• 平均质量: 354.87488
• 单一同位素质量: 354.1822538
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCCOC)n(ncc1Cl)CC
• Canonical SMILES: COCCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1c(Cl)cnn1CC
• InChI: InChI=1S/C17H27ClN4O2/c1-3-22-16(14(18)9-19-22)17(23)20-15-11-21(7-4-8-24-2)10-13(15)12-5-6-12/h9,12-13,15H,3-8,10-11H2,1-2H3,(H,20,23)/t13-,15+/m1/s1
• InChIKey: MODDGNPJALZTEV-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.402136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0917268
• LogD (pH = 7.4): -0.4756882
• Log P: 1.083292
• 摩尔折射率: 106.6258 cm^3
• 极化性: 36.555492 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.4
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8