4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 623419
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c12c(ncn(c1=O)Cc1cc(n3nccc3)ccc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H17N5OS/c25-19-17-15-5-7-20-10-16(15)26-18(17)21-12-23(19)11-13-3-1-4-14(9-13)24-8-2-6-22-24/h1-4,6,8-9,12,20H,5,7,10-11H2
• InChIKey: ROOQHPKHTLFWCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-{[3-(pyrazol-1-yl)phenyl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[3-(1H-pyrazol-1-yl)benzyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17609137
• LogD (pH = 7.4): 1.5505064
• Log P: 2.4358242
• 摩尔折射率: 103.3778 cm^3
• 极化性: 38.407257 Å^3
• 极化表面积: 62.52 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: 1.23
• LOG S: -2.9
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3