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

• ChemBase编号: 668720
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)Cn1cccn1)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C22H22N6/c1-27-16-6-7-19(27)21-18(11-16)26-22(24)17(12-23)20(21)15-5-2-4-14(10-15)13-28-9-3-8-25-28/h2-5,8-10,16,19H,6-7,11,13H2,1H3,(H2,24,26)/t16-,19+/m0/s1
• InChIKey: NPFYFQOPNCIXLV-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.511625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09344335
• LogD (pH = 7.4): 1.6698147
• Log P: 2.7132
• 摩尔折射率: 121.4447 cm^3
• 极化性: 42.572777 Å^3
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.43
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 3