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

• ChemBase编号: 602340
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n12c(nnc1CCN(C(=O)CCc1cscc1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)Cc1cccnc1)CCc1cscc1
• InChI: InChI=1S/C19H21N5OS/c25-19(4-3-15-6-11-26-14-15)23-8-5-17-21-22-18(24(17)10-9-23)12-16-2-1-7-20-13-16/h1-2,6-7,11,13-14H,3-5,8-10,12H2
• InChIKey: FTCPQHCBJRWRGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: 3-(3-pyridinylmethyl)-7-[3-(3-thienyl)propanoyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0668758
• LogD (pH = 7.4): 1.2215288
• Log P: 1.2240281
• 摩尔折射率: 102.4314 cm^3
• 极化性: 38.348747 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.54
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5