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

• ChemBase编号: 844384
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)CCc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C20H24FN5O/c1-25(13-17-10-14-9-15(21)3-5-19(14)23-17)20(27)6-4-16-11-18-12-22-7-2-8-26(18)24-16/h3,5,9-11,22-23H,2,4,6-8,12-13H2,1H3
• InChIKey: UIGMULPWRNRODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-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: 15.722594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6453648
• LogD (pH = 7.4): -0.023938734
• Log P: 1.2504712
• 摩尔折射率: 113.8767 cm^3
• 极化性: 40.073605 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.57
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5