(2S,4R)-4-amino-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 656217
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@H](C2)N)n(nc(c1)CC(C)C)C
• Canonical SMILES: N[C@@H]1C[C@H](N(C1)C(=O)c1cc(nn1C)CC(C)C)C(=O)NC(C)C
• InChI: InChI=1S/C17H29N5O2/c1-10(2)6-13-8-15(21(5)20-13)17(24)22-9-12(18)7-14(22)16(23)19-11(3)4/h8,10-12,14H,6-7,9,18H2,1-5H3,(H,19,23)/t12-,14+/m1/s1
• InChIKey: TYCFJAIIZLBEQW-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.987359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7258518
• LogD (pH = 7.4): -1.5236888
• Log P: 0.21386729
• 摩尔折射率: 104.3113 cm^3
• 极化性: 35.783516 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.25
• LOG S: -1.89
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5