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]oxolane-2-carboxamide

• ChemBase编号: 439492
• 分子式: C24H34N6O2
• 平均质量: 438.56576
• 单一同位素质量: 438.27432436
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(CC2)Cc1ccc(N2CCCC2)cc1
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C24H34N6O2/c31-24(21-4-3-17-32-21)25-11-9-22-26-27-23-10-14-28(15-16-30(22)23)18-19-5-7-20(8-6-19)29-12-1-2-13-29/h5-8,21H,1-4,9-18H2,(H,25,31)
• InChIKey: UEILCFSMNHMOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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]oxolane-2-carboxamide
• IUPAC传统名: 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]oxolane-2-carboxamide
• 别名: 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)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.944563
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4914833
• LogD (pH = 7.4): 0.37225518
• Log P: 1.1347921
• 摩尔折射率: 126.9913 cm^3
• 极化性: 47.547256 Å^3
• 极化表面积: 75.52 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: 0.52
• LOG S: -3.98
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7