6-chloro-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 737838
• 分子式: C19H22ClN5
• 平均质量: 355.86448
• 单一同位素质量: 355.15637341
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1nn2c(c1)CNCCC2
• Canonical SMILES: Clc1cccc2c1[nH]c1c2CN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H22ClN5/c20-17-4-1-3-15-16-12-24(8-5-18(16)22-19(15)17)11-13-9-14-10-21-6-2-7-25(14)23-13/h1,3-4,9,21-22H,2,5-8,10-12H2
• InChIKey: FGQZXJYJEGBIAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 6-chloro-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 6-chloro-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.822188
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0920874
• LogD (pH = 7.4): 0.689549
• Log P: 1.9492272
• 摩尔折射率: 112.8052 cm^3
• 极化性: 39.978584 Å^3
• 极化表面积: 48.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.5
• 极化表面积: 48.88 Å^2
• 可自由旋转的化学键: 2