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

• ChemBase编号: 361714
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: c12[C@@H]3N([C@H](Cc2nc(c(c1c1ccc(n2nccc2)cc1)C#N)N)CC3)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)n1cccn1)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C21H20N6/c1-26-15-7-8-18(26)20-17(11-15)25-21(23)16(12-22)19(20)13-3-5-14(6-4-13)27-10-2-9-24-27/h2-6,9-10,15,18H,7-8,11H2,1H3,(H2,23,25)/t15-,18+/m0/s1
• InChIKey: ZSHKCNNKCKHNIN-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-12-methyl-3-[4-(1H-pyrazol-1-yl)phenyl]-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-[4-(pyrazol-1-yl)phenyl]-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-[4-(1H-pyrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.529257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14994092
• LogD (pH = 7.4): 1.6146133
• Log P: 2.6466854
• 摩尔折射率: 106.2904 cm^3
• 极化性: 41.50316 Å^3
• 极化表面积: 83.76 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: 3.0
• LOG S: -4.63
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 2