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

• ChemBase编号: 406909
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: c1(c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N)c1c(n2nccc2)ccc(c1)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(C)ccc1n1cccn1)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C21H20N6/c1-12-3-6-18(27-8-2-7-24-27)14(9-12)19-15(11-22)21(23)26-17-10-13-4-5-16(25-13)20(17)19/h2-3,6-9,13,16,25H,4-5,10H2,1H3,(H2,23,26)/t13-,16+/m0/s1
• InChIKey: ZHCFPJDNVHSZJI-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-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-[5-methyl-2-(pyrazol-1-yl)phenyl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2(7),3,5-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-4-[5-methyl-2-(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: 19.458603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44894004
• LogD (pH = 7.4): 0.13754918
• Log P: 2.7770588
• 摩尔折射率: 106.0369 cm^3
• 极化性: 41.42787 Å^3
• 极化表面积: 92.55 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: 2
• Log P: 2.99
• LOG S: -3.61
• 极化表面积: 92.55 Å^2
• 可自由旋转的化学键: 2