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

• ChemBase编号: 776509
• 分子式: C19H17ClN6
• 平均质量: 364.83148
• 单一同位素质量: 364.12032225
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1nn(c3c1c(Cl)ccc3)C)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C19H17ClN6/c1-26-14-4-2-3-11(20)16(14)18(25-26)15-10(8-21)19(22)24-13-7-9-5-6-12(23-9)17(13)15/h2-4,9,12,23H,5-7H2,1H3,(H2,22,24)/t9-,12+/m0/s1
• InChIKey: SFFKCDDXDMPREJ-JOYOIKCWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.182154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60865766
• LogD (pH = 7.4): 0.028517963
• Log P: 2.614452
• 摩尔折射率: 112.2979 cm^3
• 极化性: 40.516094 Å^3
• 极化表面积: 92.55 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.58
• 极化表面积: 92.55 Å^2
• 可自由旋转的化学键: 1