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

• ChemBase编号: 772060
• 分子式: C17H22F3N5
• 平均质量: 353.3852896
• 单一同位素质量: 353.18273039
• SMILES: c12n(nc(c1)CNc1ncc(C(F)(F)F)cc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H22F3N5/c1-2-6-24-7-3-8-25-15(12-24)9-14(23-25)11-22-16-5-4-13(10-21-16)17(18,19)20/h4-5,9-10H,2-3,6-8,11-12H2,1H3,(H,21,22)
• InChIKey: HUAXXYGENSKFKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.765425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.611052
• LogD (pH = 7.4): 1.3648901
• Log P: 2.5636256
• 摩尔折射率: 103.9651 cm^3
• 极化性: 33.46935 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: 2.99
• LOG S: -3.32
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6