methyl 5-[2-(1H-indazol-3-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 674740
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1n[nH]c3c1cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C18H19N5O3/c1-26-18(25)16-9-12-11-22(7-4-8-23(12)21-16)17(24)10-15-13-5-2-3-6-14(13)19-20-15/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,19,20)
• InChIKey: NHPAVDDKSAHSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(1H-indazol-3-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(1H-indazol-3-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(1H-indazol-3-ylacetyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.712282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1104041
• LogD (pH = 7.4): 1.1103915
• Log P: 1.1104122
• 摩尔折射率: 106.5675 cm^3
• 极化性: 37.010853 Å^3
• 极化表面积: 93.11 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: 2.25
• LOG S: -3.7
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4