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

• ChemBase编号: 398211
• 分子式: C14H15ClF3N5
• 平均质量: 345.7506096
• 单一同位素质量: 345.09680785
• SMILES: n12nc(cc1CNCCC2)CNc1ncc(C(F)(F)F)cc1Cl
• Canonical SMILES: Clc1cc(cnc1NCc1nn2c(c1)CNCCC2)C(F)(F)F
• InChI: InChI=1S/C14H15ClF3N5/c15-12-4-9(14(16,17)18)6-20-13(12)21-7-10-5-11-8-19-2-1-3-23(11)22-10/h4-6,19H,1-3,7-8H2,(H,20,21)
• InChIKey: RRPHUPBRBCTTAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.414974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9864749
• LogD (pH = 7.4): 0.648088
• Log P: 1.905292
• 摩尔折射率: 94.2026 cm^3
• 极化性: 30.003822 Å^3
• 极化表面积: 54.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.8
• 极化表面积: 54.77 Å^2
• 可自由旋转的化学键: 4