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

• ChemBase编号: 735190
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c12c(c3cn(nc3)CC)c(c(nc2C[C@H]2N([C@@H]1CC2)C1CCCC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnn(c1)CC)[C@H]1CC[C@@H](C2)N1C1CCCC1
• InChI: InChI=1S/C21H26N6/c1-2-26-12-13(11-24-26)19-16(10-22)21(23)25-17-9-15-7-8-18(20(17)19)27(15)14-5-3-4-6-14/h11-12,14-15,18H,2-9H2,1H3,(H2,23,25)/t15-,18+/m0/s1
• InChIKey: VRYFOMPJEWVKMW-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.402765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75870436
• LogD (pH = 7.4): 0.16000254
• Log P: 2.7002368
• 摩尔折射率: 117.9939 cm^3
• 极化性: 41.45305 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: 3.28
• LOG S: -3.9
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 3