N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 498727
• 分子式: C18H20ClFN4O
• 平均质量: 362.8290032
• 单一同位素质量: 362.13096718
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)N(Cc1c(F)cccc1Cl)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(F)cccc1Cl)c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H20ClFN4O/c19-15-3-1-4-16(20)14(15)11-23(12-5-6-12)18(25)17-9-13-10-21-7-2-8-24(13)22-17/h1,3-4,9,12,21H,2,5-8,10-11H2
• InChIKey: PRFOXZRBWOFSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22442973
• LogD (pH = 7.4): 1.5018644
• Log P: 2.3885176
• 摩尔折射率: 106.3281 cm^3
• 极化性: 35.882416 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.0
• LOG S: -3.55
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4