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

• ChemBase编号: 421567
• 分子式: C14H16ClF3N6O
• 平均质量: 376.7646496
• 单一同位素质量: 376.1026215
• SMILES: c1(c(c(n(n1)C)C(=O)NCc1nn2c(c1)CNCCC2)Cl)C(F)(F)F
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H16ClF3N6O/c1-23-11(10(15)12(22-23)14(16,17)18)13(25)20-6-8-5-9-7-19-3-2-4-24(9)21-8/h5,19H,2-4,6-7H2,1H3,(H,20,25)
• InChIKey: SKDQXXYJNWFOJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.844971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0218027
• LogD (pH = 7.4): -0.39330328
• Log P: 0.86375666
• 摩尔折射率: 108.2362 cm^3
• 极化性: 31.401495 Å^3
• 极化表面积: 76.77 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: 4
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.51
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 4