N-[(3R,4S)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclopentanecarboxamide

• ChemBase编号: 347452
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C[C@@H]([C@@H](NC(=O)C2CCCC2)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1CCCC1)Cc1cnn(c1C1CC1)C)C
• InChI: InChI=1S/C21H34N4O/c1-14(2)18-12-25(11-17-10-22-24(3)20(17)15-8-9-15)13-19(18)23-21(26)16-6-4-5-7-16/h10,14-16,18-19H,4-9,11-13H2,1-3H3,(H,23,26)/t18-,19+/m1/s1
• InChIKey: JXBQONZPQOFQDI-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclopentanecarboxamide
• IUPAC传统名: N-[(3R,4S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]cyclopentanecarboxamide
• 别名: N-{(3R*,4S*)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-isopropyl-3-pyrrolidinyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.692529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0029099982
• LogD (pH = 7.4): 1.7651284
• Log P: 2.8157427
• 摩尔折射率: 115.9746 cm^3
• 极化性: 40.66837 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: 2.51
• LOG S: -3.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6