3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one

• ChemBase编号: 794948
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n12c(nnc1CCN(C(=O)CCc1c(ncs1)C)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)Cc1cccnc1)CCc1scnc1C
• InChI: InChI=1S/C19H22N6OS/c1-14-16(27-13-21-14)4-5-19(26)24-8-6-17-22-23-18(25(17)10-9-24)11-15-3-2-7-20-12-15/h2-3,7,12-13H,4-6,8-11H2,1H3
• InChIKey: IJMKCQPJCVMLII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
• 别名: 7-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20870298
• LogD (pH = 7.4): 0.36368492
• Log P: 0.36618853
• 摩尔折射率: 105.0636 cm^3
• 极化性: 39.250523 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.11
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5