5-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

• ChemBase编号: 522490
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1Cc2n(nc(c2)C#N)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N1CCn3c(C1)cc(n3)C#N)c(n2C)C
• InChI: InChI=1S/C19H19N5O2/c1-12-18(16-9-15(26-3)4-5-17(16)22(12)2)19(25)23-6-7-24-14(11-23)8-13(10-20)21-24/h4-5,8-9H,6-7,11H2,1-3H3
• InChIKey: YNQQODGTDILLMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• IUPAC传统名: 5-(5-methoxy-1,2-dimethylindole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• 别名: 5-[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7783213
• LogD (pH = 7.4): 1.7783222
• Log P: 1.7783222
• 摩尔折射率: 109.3 cm^3
• 极化性: 37.444317 Å^3
• 极化表面积: 76.08 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: 0
• Log P: 2.24
• LOG S: -3.93
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 2