(1R,5S,6S)-N-cyclopropyl-3-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 859444
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1sc(c2[nH]ncc2)cc1)C(=O)NC1CC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(s1)c1ccn[nH]1)NC1CC1
• InChI: InChI=1S/C17H20N4OS/c22-17(19-10-1-2-10)16-12-8-21(9-13(12)16)7-11-3-4-15(23-11)14-5-6-18-20-14/h3-6,10,12-13,16H,1-2,7-9H2,(H,18,20)(H,19,22)/t12-,13+,16+
• InChIKey: XUQNYIPPWRDGGQ-VIKVFOODSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-N-cyclopropyl-3-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-N-cyclopropyl-3-{[5-(2H-pyrazol-3-yl)thiophen-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-cyclopropyl-3-{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.12667
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1528516
• LogD (pH = 7.4): -0.5425032
• Log P: 0.74292004
• 摩尔折射率: 90.2268 cm^3
• 极化性: 35.701885 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.0
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5