N-(2-{7-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-methylbenzamide

• ChemBase编号: 586369
• 分子式: C25H26ClN5O2
• 平均质量: 463.95924
• 单一同位素质量: 463.17750278
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(C(=O)/C=C/c1cc(Cl)ccc1)CC2
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)C(=O)/C=C/c1cccc(c1)Cl
• InChI: InChI=1S/C25H26ClN5O2/c1-18-5-8-20(9-6-18)25(33)27-13-11-22-28-29-23-12-14-30(15-16-31(22)23)24(32)10-7-19-3-2-4-21(26)17-19/h2-10,17H,11-16H2,1H3,(H,27,33)/b10-7+
• InChIKey: ANFMDPCHWCUWGA-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-methylbenzamide
• IUPAC传统名: N-(2-{7-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-methylbenzamide
• 别名: N-(2-{7-[(2E)-3-(3-chlorophenyl)-2-propenoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.010729
• LogD (pH = 7.4): 3.010811
• Log P: 3.0108123
• 摩尔折射率: 131.8733 cm^3
• 极化性: 48.80445 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -7.76
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6