3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one

• ChemBase编号: 596183
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)C(=O)CCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H25N5O/c27-21(7-6-15-12-16-13-22-9-3-10-26(16)24-15)25-11-8-18-17-4-1-2-5-19(17)23-20(18)14-25/h1-2,4-5,12,22-23H,3,6-11,13-14H2
• InChIKey: BDBXIVJUNGJODM-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-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• 别名: 2-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.368794
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7481782
• LogD (pH = 7.4): -0.12675217
• Log P: 1.1476578
• 摩尔折射率: 116.9699 cm^3
• 极化性: 41.54585 Å^3
• 极化表面积: 65.95 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: 3
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.91
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 3