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

• ChemBase编号: 602734
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c12c(c3cn(nc3)CC=C)c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N
• Canonical SMILES: C=CCn1ncc(c1)c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C18H20N6/c1-3-6-24-10-11(9-21-24)16-13(8-19)18(20)22-14-7-12-4-5-15(17(14)16)23(12)2/h3,9-10,12,15H,1,4-7H2,2H3,(H2,20,22)/t12-,15+/m0/s1
• InChIKey: OJNXJICSRWMWEB-SWLSCSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.402718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86849344
• LogD (pH = 7.4): 0.9048195
• Log P: 1.7199767
• 摩尔折射率: 105.9948 cm^3
• 极化性: 36.496826 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: 2.08
• LOG S: -2.57
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 3