(1R,2R,4R)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 586626
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H25N3O/c1-12-7-13(2)21(20-12)11-18(5-6-18)10-19-17(22)16-9-14-3-4-15(16)8-14/h3-4,7,14-16H,5-6,8-11H2,1-2H3,(H,19,22)/t14-,15+,16-/m1/s1
• InChIKey: YGUGHLDLYVIGCU-OWCLPIDISA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.72786
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.736109
• LogD (pH = 7.4): 1.7390951
• Log P: 1.7391334
• 摩尔折射率: 98.9315 cm^3
• 极化性: 33.379555 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.17
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5