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

• ChemBase编号: 595116
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(=O)c2cc(n[nH]2)c2cc(OC)ccc2)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C19H25N5O3/c1-11(2)21-18(25)17-8-13(20)10-24(17)19(26)16-9-15(22-23-16)12-5-4-6-14(7-12)27-3/h4-7,9,11,13,17H,8,10,20H2,1-3H3,(H,21,25)(H,22,23)/t13-,17+/m1/s1
• InChIKey: QYYKTDJJKYTDRL-DYVFJYSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.543554
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.535978
• LogD (pH = 7.4): -1.3325837
• Log P: -0.13842456
• 摩尔折射率: 101.9547 cm^3
• 极化性: 40.18338 Å^3
• 极化表面积: 113.34 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: 5
• 质子供体: 3
• Log P: -1.29
• LOG S: -2.12
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 5