N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 595979
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(O2)C)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H24N4O2/c1-13-9-14-10-15(3-5-18(14)25-13)21-19(24)6-4-16-11-17-12-20-7-2-8-23(17)22-16/h3,5,10-11,13,20H,2,4,6-9,12H2,1H3,(H,21,24)
• InChIKey: SOUFKKRCUKSFPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.73569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4386182
• LogD (pH = 7.4): 0.18280782
• Log P: 1.4572177
• 摩尔折射率: 108.937 cm^3
• 极化性: 36.92503 Å^3
• 极化表面积: 68.18 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: 1.27
• LOG S: -2.77
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4