(1R,9S)-5-amino-12-methyl-3-(1-phenyl-1H-pyrazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 359271
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: c1(c2c3[C@@H]4N([C@H](Cc3nc(c2C#N)N)CC4)C)n(ncc1)c1ccccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccnn1c1ccccc1)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C21H20N6/c1-26-14-7-8-17(26)20-16(11-14)25-21(23)15(12-22)19(20)18-9-10-24-27(18)13-5-3-2-4-6-13/h2-6,9-10,14,17H,7-8,11H2,1H3,(H2,23,25)/t14-,17+/m0/s1
• InChIKey: AFXHRMQJOFACOM-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-12-methyl-3-(1-phenyl-1H-pyrazol-5-yl)-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-12-methyl-3-(2-phenylpyrazol-3-yl)-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-10-methyl-4-(1-phenyl-1H-pyrazol-5-yl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.325218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.007199323
• LogD (pH = 7.4): 1.765541
• Log P: 2.5666864
• 摩尔折射率: 106.1679 cm^3
• 极化性: 41.506744 Å^3
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.75
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 2