6-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase编号: 720386
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n1n2c(cc1CN1Cc3c(CC1)nccc3)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCc2c(C1)cccn2
• InChI: InChI=1S/C16H21N5/c1-3-13-11-20(8-4-16(13)18-6-1)12-14-9-15-10-17-5-2-7-21(15)19-14/h1,3,6,9,17H,2,4-5,7-8,10-12H2
• InChIKey: MTWFNYGFOASYTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC传统名: 6-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-7,8-dihydro-5H-1,6-naphthyridine
• 别名: 2-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylmethyl)-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): -4.132942
• LogD (pH = 7.4): -1.0675101
• Log P: 0.3672719
• 摩尔折射率: 94.1913 cm^3
• 极化性: 31.993477 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: 0.55
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 2