N-(2-{7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide

• ChemBase编号: 832835
• 分子式: C25H32N6O2S
• 平均质量: 480.62558
• 单一同位素质量: 480.23074529
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(C(=O)CCc1nc3c(s1)cccc3)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)C(=O)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C25H32N6O2S/c32-24(11-10-23-27-19-8-4-5-9-20(19)34-23)30-15-13-22-29-28-21(31(22)17-16-30)12-14-26-25(33)18-6-2-1-3-7-18/h4-5,8-9,18H,1-3,6-7,10-17H2,(H,26,33)
• InChIKey: WRQFAGJYEDQBIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• IUPAC传统名: N-(2-{7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• 别名: N-(2-{7-[3-(1,3-benzothiazol-2-yl)propanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.452812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0778008
• LogD (pH = 7.4): 2.0779846
• Log P: 2.077987
• 摩尔折射率: 131.9618 cm^3
• 极化性: 51.580715 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -5.98
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7