3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 717834
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c12c(N3C(Cn4nccc4)CCC3)ncnc1sc1c2CCNC1
• Canonical SMILES: C1CC(N(C1)c1ncnc2c1c1CCNCc1s2)Cn1cccn1
• InChI: InChI=1S/C17H20N6S/c1-3-12(10-22-7-2-5-21-22)23(8-1)16-15-13-4-6-18-9-14(13)24-17(15)20-11-19-16/h2,5,7,11-12,18H,1,3-4,6,8-10H2
• InChIKey: MOKPDPFWOJXHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 3-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 4-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5916228
• LogD (pH = 7.4): 0.91594803
• Log P: 2.421546
• 摩尔折射率: 107.3024 cm^3
• 极化性: 36.235928 Å^3
• 极化表面积: 58.87 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: 1.44
• LOG S: -1.91
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3