4-[3-(1H-1,2,3-benzotriazol-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: 456845
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c12c(ncn(c1=O)CCCn1nnc3c1cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCCn2nnc3c2cccc3)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H18N6OS/c25-18-16-12-6-7-19-10-15(12)26-17(16)20-11-23(18)8-3-9-24-14-5-2-1-4-13(14)21-22-24/h1-2,4-5,11,19H,3,6-10H2
• InChIKey: SCXCTGYSAAABDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-1,2,3-benzotriazol-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-(1,2,3-benzotriazol-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-1,2,3-benzotriazol-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6738538
• LogD (pH = 7.4): 1.0526104
• Log P: 1.9389256
• 摩尔折射率: 112.574 cm^3
• 极化性: 38.46283 Å^3
• 极化表面积: 75.41 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.82
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4