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

• ChemBase编号: 424102
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C17H22N4O2/c1-23-15-6-3-11(4-7-15)16-13(10-20-21-16)9-19-17(22)12-2-5-14(18)8-12/h3-4,6-7,10,12,14H,2,5,8-9,18H2,1H3,(H,19,22)(H,20,21)/t12-,14+/m0/s1
• InChIKey: DBPFECHWXYNOJP-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.474141
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.751859
• LogD (pH = 7.4): -1.3474548
• Log P: 1.2727824
• 摩尔折射率: 88.8182 cm^3
• 极化性: 35.49405 Å^3
• 极化表面积: 93.03 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: 3
• Log P: 0.37
• LOG S: -1.81
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 5