1-[2-({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(methyl)amino)ethyl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 611735
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: c1(nnn(c1)CCN(CC1=CC[C@@H]2C([C@H]1C2)(C)C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)CCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C22H30N6O/c1-22(2)18-5-4-17(19(22)12-18)14-27(3)10-11-28-15-20(25-26-28)21(29)24-13-16-6-8-23-9-7-16/h4,6-9,15,18-19H,5,10-14H2,1-3H3,(H,24,29)/t18-,19-/m0/s1
• InChIKey: GIIZTIBXTXPQCM-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(methyl)amino)ethyl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(methyl)amino)ethyl]-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(methyl)amino]ethyl}-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.667381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.98260444
• LogD (pH = 7.4): 0.86670005
• Log P: 2.0453093
• 摩尔折射率: 125.632 cm^3
• 极化性: 43.324757 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.19
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8