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

• ChemBase编号: 591756
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCc1nn2c(c1)CNCCC2)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H22FN5O/c1-12-16(15-4-2-5-17(20)19(15)23-12)9-18(26)22-10-13-8-14-11-21-6-3-7-25(14)24-13/h2,4-5,8,21,23H,3,6-7,9-11H2,1H3,(H,22,26)
• InChIKey: KTFJGTCAVRZAEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.581144
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.816226
• LogD (pH = 7.4): -0.18773204
• Log P: 1.0693426
• 摩尔折射率: 109.5528 cm^3
• 极化性: 38.159935 Å^3
• 极化表面积: 74.74 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: 3
• Log P: 0.28
• LOG S: -3.34
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 4