N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-(trifluoromethyl)pyridin-2-amine

• ChemBase编号: 554459
• 分子式: C18H24F3N5
• 平均质量: 367.4118696
• 单一同位素质量: 367.19838045
• SMILES: c12n(nc(c1)CNc1c(C(F)(F)F)cccn1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNc1ncccc1C(F)(F)F)C
• InChI: InChI=1S/C18H24F3N5/c1-13(2)11-25-7-4-8-26-15(12-25)9-14(24-26)10-23-17-16(18(19,20)21)5-3-6-22-17/h3,5-6,9,13H,4,7-8,10-12H2,1-2H3,(H,22,23)
• InChIKey: IPYGBCSDWBLNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-(trifluoromethyl)pyridin-2-amine
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(trifluoromethyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.45653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28434813
• LogD (pH = 7.4): 1.810217
• Log P: 2.9285984
• 摩尔折射率: 108.4367 cm^3
• 极化性: 35.292828 Å^3
• 极化表面积: 45.98 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: 1
• Log P: 3.52
• LOG S: -3.88
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6