(2S,4R)-4-amino-1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 677322
• 分子式: C17H25ClN6O2
• 平均质量: 380.8724
• 单一同位素质量: 380.17275175
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C17H25ClN6O2/c1-9(2)20-17(25)14-6-11(19)7-24(14)8-12-15(21-23(4)16(12)18)13-5-10(3)26-22-13/h5,9,11,14H,6-8,19H2,1-4H3,(H,20,25)/t11-,14+/m1/s1
• InChIKey: YEUQYSRQDPQCOS-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.325546
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3158977
• LogD (pH = 7.4): -1.2612174
• Log P: 0.6758648
• 摩尔折射率: 111.5265 cm^3
• 极化性: 39.6467 Å^3
• 极化表面积: 102.21 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: 6
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.6
• 极化表面积: 102.21 Å^2
• 可自由旋转的化学键: 5