N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)isoquinoline-3-carboxamide

• ChemBase编号: 406179
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12n(nc(c1)CNC(=O)c1ncc3c(c1)cccc3)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C20H21N5O2/c1-14(26)24-7-4-8-25-18(13-24)10-17(23-25)12-22-20(27)19-9-15-5-2-3-6-16(15)11-21-19/h2-3,5-6,9-11H,4,7-8,12-13H2,1H3,(H,22,27)
• InChIKey: RABUMJZTEQBQLM-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)isoquinoline-3-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)isoquinoline-3-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]isoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.615303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4156985
• LogD (pH = 7.4): 0.41574827
• Log P: 0.41574892
• 摩尔折射率: 112.536 cm^3
• 极化性: 39.540497 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3