N-(2-hydroxyethyl)-5-{1H-pyrrolo[2,3-c]pyridin-5-ylmethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 518339
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nn2c(c1)CN(Cc1ncc3c(c1)cc[nH]3)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)Cc1ncc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H22N6O2/c25-7-4-20-18(26)16-9-15-12-23(5-1-6-24(15)22-16)11-14-8-13-2-3-19-17(13)10-21-14/h2-3,8-10,19,25H,1,4-7,11-12H2,(H,20,26)
• InChIKey: ZTAXQRQAYGNGSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-{1H-pyrrolo[2,3-c]pyridin-5-ylmethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-{1H-pyrrolo[2,3-c]pyridin-5-ylmethyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-(1H-pyrrolo[2,3-c]pyridin-5-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.903332
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0826337
• LogD (pH = 7.4): -0.41290963
• Log P: -0.3919622
• 摩尔折射率: 109.1934 cm^3
• 极化性: 38.11472 Å^3
• 极化表面积: 99.07 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: 5
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.93
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 5