(2S,3R)-3-(3-benzyl-1H-1,2,4-triazol-5-yl)-N-(prop-2-en-1-yl)bicyclo[2.2.1]heptane-2-carboxamide

• ChemBase编号: 417212
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(nc(n[nH]1)Cc1ccccc1)[C@H]1[C@H](C2CC1CC2)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)[C@H]1C2CCC([C@H]1c1[nH]nc(n1)Cc1ccccc1)C2
• InChI: InChI=1S/C20H24N4O/c1-2-10-21-20(25)18-15-9-8-14(12-15)17(18)19-22-16(23-24-19)11-13-6-4-3-5-7-13/h2-7,14-15,17-18H,1,8-12H2,(H,21,25)(H,22,23,24)/t14?,15?,17-,18+/m1/s1
• InChIKey: ILIDGTFDQFUWHQ-UQVLAFNGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-(3-benzyl-1H-1,2,4-triazol-5-yl)-N-(prop-2-en-1-yl)bicyclo[2.2.1]heptane-2-carboxamide
• IUPAC传统名: (2S,3R)-3-(5-benzyl-2H-1,2,4-triazol-3-yl)-N-(prop-2-en-1-yl)bicyclo[2.2.1]heptane-2-carboxamide
• 别名: (2S*,3R*)-N-allyl-3-(3-benzyl-1H-1,2,4-triazol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.1368265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.300965
• LogD (pH = 7.4): 3.2311385
• Log P: 3.3020031
• 摩尔折射率: 98.7242 cm^3
• 极化性: 37.372196 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.55
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6