5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 467805
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C#N)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: N#Cc1cc2n(n1)CCCN(C2)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C18H19N5O2/c1-25-17-15(8-12-4-2-5-16(12)20-17)18(24)22-6-3-7-23-14(11-22)9-13(10-19)21-23/h8-9H,2-7,11H2,1H3
• InChIKey: RFVNXUVWNIZHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5741386
• LogD (pH = 7.4): 1.5746624
• Log P: 1.5746692
• 摩尔折射率: 103.6465 cm^3
• 极化性: 34.344418 Å^3
• 极化表面积: 84.04 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: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.4
• 极化表面积: 84.04 Å^2
• 可自由旋转的化学键: 2