N-[(3R,4S)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 587498
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)NC(=O)C)C(C)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c1-12(2)16-10-23(11-17(16)21-13(3)24)19(25)15-9-20-22-18(15)14-7-5-4-6-8-14/h9,12,14,16-17H,4-8,10-11H2,1-3H3,(H,20,22)(H,21,24)/t16-,17+/m1/s1
• InChIKey: WGAAOXOGAYRJDH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.191696
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0011597
• LogD (pH = 7.4): 2.0011995
• Log P: 2.0012705
• 摩尔折射率: 97.9371 cm^3
• 极化性: 37.283615 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.16
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4