4-{[2-(1H-pyrazol-1-ylmethyl)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: 522095
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c12c(ncn(c1=O)Cc1c(Cn3nccc3)cccc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H19N5OS/c26-20-18-16-6-8-21-10-17(16)27-19(18)22-13-24(20)11-14-4-1-2-5-15(14)12-25-9-3-7-23-25/h1-5,7,9,13,21H,6,8,10-12H2
• InChIKey: PRZSHVZIEQCXTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(1H-pyrazol-1-ylmethyl)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-{[2-(pyrazol-1-ylmethyl)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-[2-(1H-pyrazol-1-ylmethyl)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): -0.10964323
• LogD (pH = 7.4): 1.6170219
• Log P: 2.502339
• 摩尔折射率: 118.5321 cm^3
• 极化性: 39.500443 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.12
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4