4-[3-(1H-indazol-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 419968
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c12c(ncn(c1=O)CCCn1ncc3c1cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCCn2ncc3c2cccc3)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C19H19N5OS/c25-19-17-14-6-7-20-11-16(14)26-18(17)21-12-23(19)8-3-9-24-15-5-2-1-4-13(15)10-22-24/h1-2,4-5,10,12,20H,3,6-9,11H2
• InChIKey: ORNYFHYCXMCVJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-indazol-1-yl)propyl]-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-(indazol-1-yl)propyl]-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-indazol-1-yl)propyl]-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): -0.67884046
• LogD (pH = 7.4): 1.0476357
• Log P: 1.9339511
• 摩尔折射率: 114.589 cm^3
• 极化性: 39.32288 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: 1.65
• LOG S: -3.27
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4