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

• ChemBase编号: 316175
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C17H24N6O/c1-21-7-3-8-23-13(11-21)10-14(20-23)17(24)19-15(12-4-5-12)16-18-6-9-22(16)2/h6,9-10,12,15H,3-5,7-8,11H2,1-2H3,(H,19,24)
• InChIKey: CHDOAZNLYBVJAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.92
• LOG S: -2.12
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 103.3595 cm^3
• 极化性: 34.723316 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.316788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5295601
• LogD (pH = 7.4): 0.33996877
• Log P: 0.5064844