3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[2-(pyridin-3-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 657363
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1C(c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1cccnc1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H25N5O/c25-19(23-10-2-5-18(23)15-4-1-8-20-13-15)7-6-16-12-17-14-21-9-3-11-24(17)22-16/h1,4,8,12-13,18,21H,2-3,5-7,9-11,14H2
• InChIKey: ZPCTUGKDXZVYQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[2-(pyridin-3-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[2-(pyridin-3-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-{3-oxo-3-[2-(3-pyridinyl)-1-pyrrolidinyl]propyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6275342
• LogD (pH = 7.4): -0.93846476
• Log P: 0.3368983
• 摩尔折射率: 107.7506 cm^3
• 极化性: 37.277252 Å^3
• 极化表面积: 63.05 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: 1
• Log P: -0.06
• LOG S: -1.63
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4