4-methoxy-N-[2-(7-{[4-(pyrrolidin-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide

• ChemBase编号: 537824
• 分子式: C27H34N6O2
• 平均质量: 474.59786
• 单一同位素质量: 474.27432436
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC2)Cc1ccc(N2CCCC2)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C27H34N6O2/c1-35-24-10-6-22(7-11-24)27(34)28-14-12-25-29-30-26-13-17-31(18-19-33(25)26)20-21-4-8-23(9-5-21)32-15-2-3-16-32/h4-11H,2-3,12-20H2,1H3,(H,28,34)
• InChIKey: ARDZQBIRGITTDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[2-(7-{[4-(pyrrolidin-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-methoxy-N-[2-(7-{[4-(pyrrolidin-1-yl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide
• 别名: 4-methoxy-N-(2-{7-[4-(1-pyrrolidinyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.072066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2386126
• LogD (pH = 7.4): 1.6251261
• Log P: 2.3876631
• 摩尔折射率: 140.3853 cm^3
• 极化性: 52.103592 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.81
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7