N-{1-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}furan-2-carboxamide

• ChemBase编号: 351656
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: c1(n2c(nn1)CCN(Cc1sc3c(c1)cccc3)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2)NC(=O)c1ccco1)C
• InChI: InChI=1S/C25H29N5O2S/c1-17(2)14-20(26-25(31)21-7-5-13-32-21)24-28-27-23-9-10-29(11-12-30(23)24)16-19-15-18-6-3-4-8-22(18)33-19/h3-8,13,15,17,20H,9-12,14,16H2,1-2H3,(H,26,31)
• InChIKey: YXZAPIPJPMDJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}furan-2-carboxamide
• IUPAC传统名: N-{1-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}furan-2-carboxamide
• 别名: N-{1-[7-(1-benzothien-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-furamide

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.55
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.8299293
• LogD (pH = 7.4): 2.585071
• Log P: 3.6860654
• 摩尔折射率: 130.9357 cm^3
• 极化性: 50.369843 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.983334
• 质子受体: 4