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

• ChemBase编号: 662716
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C)CC(C)C
• InChI: InChI=1S/C18H30N4O/c1-5-22-17(9-14(20-22)8-12(2)3)18(23)19-16-11-21(4)10-15(16)13-6-7-13/h9,12-13,15-16H,5-8,10-11H2,1-4H3,(H,19,23)/t15-,16+/m1/s1
• InChIKey: RWUYUUDQXZBZHI-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.507186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.85834783
• LogD (pH = 7.4): 0.8902312
• Log P: 2.0297568
• 摩尔折射率: 104.2801 cm^3
• 极化性: 35.66529 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.09
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6