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

• ChemBase编号: 476820
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)Cc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C19H27N5O2/c1-12(2)22-19(25)17-8-15(20)11-24(17)10-14-9-21-23-18(14)13-4-6-16(26-3)7-5-13/h4-7,9,12,15,17H,8,10-11,20H2,1-3H3,(H,21,23)(H,22,25)/t15-,17-/m0/s1
• InChIKey: DNICSBCRJPXRBX-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46789
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0383008
• LogD (pH = 7.4): -0.81867516
• Log P: 1.1255051
• 摩尔折射率: 101.7481 cm^3
• 极化性: 40.706802 Å^3
• 极化表面积: 96.27 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: 5
• 质子供体: 3
• Log P: 1.3
• LOG S: -2.92
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 6