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

• ChemBase编号: 362516
• 分子式: C25H32N6O3
• 平均质量: 464.55998
• 单一同位素质量: 464.25358891
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N2CCCC2)cc1)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C25H32N6O3/c1-33-18-21-8-9-22(34-21)25(32)26-16-24-28-27-23-10-13-29(14-15-31(23)24)17-19-4-6-20(7-5-19)30-11-2-3-12-30/h4-9H,2-3,10-18H2,1H3,(H,26,32)
• InChIKey: ZTWFQDGNHHQTLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.719332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.457243
• LogD (pH = 7.4): 0.40616888
• Log P: 1.1643461
• 摩尔折射率: 133.0582 cm^3
• 极化性: 49.01077 Å^3
• 极化表面积: 88.66 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: 7
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.99
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 7