N-(2-hydroxyethyl)-5-(1H-indole-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 498050
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)c1[nH]c3c(c1)cccc3)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N5O3/c25-9-6-20-18(26)16-11-14-12-23(7-3-8-24(14)22-16)19(27)17-10-13-4-1-2-5-15(13)21-17/h1-2,4-5,10-11,21,25H,3,6-9,12H2,(H,20,26)
• InChIKey: IDTSISOCEIGGAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-(1H-indole-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-(1H-indole-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-(1H-indol-2-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.312012
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.020834066
• LogD (pH = 7.4): 0.020830445
• Log P: 0.020835126
• 摩尔折射率: 112.0791 cm^3
• 极化性: 38.563976 Å^3
• 极化表面积: 103.25 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: 3
• Log P: 0.23
• LOG S: -3.38
• 极化表面积: 103.25 Å^2
• 可自由旋转的化学键: 4