5-amino-N-[(3R,5S)-1-(3-methylbut-2-en-1-yl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 644063
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c1(cc([nH]n1)N)C(=O)N[C@@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1n[nH]c(c1)N)C
• InChI: InChI=1S/C17H28N6O2/c1-10(2)5-6-23-9-12(7-14(23)17(25)19-11(3)4)20-16(24)13-8-15(18)22-21-13/h5,8,11-12,14H,6-7,9H2,1-4H3,(H,19,25)(H,20,24)(H3,18,21,22)/t12-,14+/m1/s1
• InChIKey: MWLNFEIQCXZDKA-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-[(3R,5S)-1-(3-methylbut-2-en-1-yl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-[(3R,5S)-5-(isopropylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• 别名: (4R)-4-{[(5-amino-1H-pyrazol-3-yl)carbonyl]amino}-N-isopropyl-1-(3-methylbut-2-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.768125
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.9524397
• LogD (pH = 7.4): 0.13655375
• Log P: 0.20611006
• 摩尔折射率: 98.7223 cm^3
• 极化性: 36.84524 Å^3
• 极化表面积: 116.14 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: 4
• Log P: -0.53
• LOG S: -2.6
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 6