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

• ChemBase编号: 353638
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N[C@H]1CN(C[C@@H]1OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1cc(nn1CC)C(C)C)C(C)C
• InChI: InChI=1S/C17H30N4O2/c1-7-21-15(8-13(19-21)11(2)3)17(22)18-14-9-20(12(4)5)10-16(14)23-6/h8,11-12,14,16H,7,9-10H2,1-6H3,(H,18,22)/t14-,16-/m0/s1
• InChIKey: OACHTTNQZWNHPW-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-[(3S*,4S*)-1-isopropyl-4-methoxy-3-pyrrolidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.466281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6276461
• LogD (pH = 7.4): 1.1342126
• Log P: 1.8201848
• 摩尔折射率: 102.9569 cm^3
• 极化性: 35.252575 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 0.87
• LOG S: -2.29
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6