N-[1-(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]oxane-4-carboxamide

• ChemBase编号: 541311
• 分子式: C25H36N6O2
• 平均质量: 452.59234
• 单一同位素质量: 452.28997442
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(N2CCCC2)cc1)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: O=C(C1CCOCC1)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)N1CCCC1)C
• InChI: InChI=1S/C25H36N6O2/c1-19(26-25(32)21-9-16-33-17-10-21)24-28-27-23-8-13-29(14-15-31(23)24)18-20-4-6-22(7-5-20)30-11-2-3-12-30/h4-7,19,21H,2-3,8-18H2,1H3,(H,26,32)
• InChIKey: NLOVSNWSKXRESJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.056721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1244537
• LogD (pH = 7.4): 0.735211
• Log P: 1.4439172
• 摩尔折射率: 131.7968 cm^3
• 极化性: 49.385418 Å^3
• 极化表面积: 75.52 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: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -4.28
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6