N-[1-(7-{[5-(3-chlorophenyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclopropanecarboxamide

• ChemBase编号: 473968
• 分子式: C23H26ClN5O2
• 平均质量: 439.93784
• 单一同位素质量: 439.17750278
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)c1cc(Cl)ccc1)CC2)C(NC(=O)C1CC1)C
• Canonical SMILES: Clc1cccc(c1)c1ccc(o1)CN1CCn2c(CC1)nnc2C(NC(=O)C1CC1)C
• InChI: InChI=1S/C23H26ClN5O2/c1-15(25-23(30)16-5-6-16)22-27-26-21-9-10-28(11-12-29(21)22)14-19-7-8-20(31-19)17-3-2-4-18(24)13-17/h2-4,7-8,13,15-16H,5-6,9-12,14H2,1H3,(H,25,30)
• InChIKey: RRNIDSLXLTVNCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[5-(3-chlorophenyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclopropanecarboxamide
• IUPAC传统名: N-[1-(7-{[5-(3-chlorophenyl)furan-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclopropanecarboxamide
• 别名: N-[1-(7-{[5-(3-chlorophenyl)-2-furyl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.713984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06185653
• LogD (pH = 7.4): 1.8250651
• Log P: 2.520384
• 摩尔折射率: 120.6851 cm^3
• 极化性: 46.911457 Å^3
• 极化表面积: 76.19 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: 2.05
• LOG S: -5.26
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6