N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxypyridine-4-carboxamide

• ChemBase编号: 478983
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12n(nc(c1)CNC(=O)c1cc(ncc1)OC)CCCN(C2)C(=O)C
• Canonical SMILES: COc1nccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C17H21N5O3/c1-12(23)21-6-3-7-22-15(11-21)9-14(20-22)10-19-17(24)13-4-5-18-16(8-13)25-2/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,19,24)
• InChIKey: HKDZZMRTWFYMHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxypyridine-4-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxypyridine-4-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxyisonicotinamide

理论计算性质

JChem

• Acid pKa: 13.611073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52284753
• LogD (pH = 7.4): -0.5227928
• Log P: -0.5227919
• 摩尔折射率: 103.2345 cm^3
• 极化性: 34.612274 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.54
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4