N-[(3R,4S)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 841239
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C[C@H](NC(=O)C2CCC2)[C@H](C1)CCC)Cc1cn(nc1)CC=C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCC1)Cc1cnn(c1)CC=C
• InChI: InChI=1S/C19H30N4O/c1-3-6-17-13-22(11-15-10-20-23(12-15)9-4-2)14-18(17)21-19(24)16-7-5-8-16/h4,10,12,16-18H,2-3,5-9,11,13-14H2,1H3,(H,21,24)/t17-,18-/m0/s1
• InChIKey: RLTIAUSPQTUBOA-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-1-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-{(3R*,4S*)-1-[(1-allyl-1H-pyrazol-4-yl)methyl]-4-propyl-3-pyrrolidinyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.58246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24661738
• LogD (pH = 7.4): 2.0000165
• Log P: 2.636643
• 摩尔折射率: 108.2456 cm^3
• 极化性: 37.633156 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.23
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8