N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 403054
• 分子式: C23H26F3N5O
• 平均质量: 445.4806496
• 单一同位素质量: 445.20894514
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)nccc2)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H26F3N5O/c1-29(22(32)20-14-21-27-9-4-11-31(21)28-20)15-18-6-3-10-30(16-18)12-8-17-5-2-7-19(13-17)23(24,25)26/h2,4-5,7,9,11,13-14,18H,3,6,8,10,12,15-16H2,1H3
• InChIKey: GVMSCWAJDBRHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.92

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5885772
• LogD (pH = 7.4): 2.2101333
• Log P: 3.7567618
• 摩尔折射率: 127.785 cm^3
• 极化性: 43.14785 Å^3
• 极化表面积: 53.74 Å^2