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

• ChemBase编号: 357938
• 分子式: C25H25ClN6O2
• 平均质量: 476.958
• 单一同位素质量: 476.17275175
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(Cc1oc(cc1)c1ccc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(cc1)c1ccc(o1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cccnc1
• InChI: InChI=1S/C25H25ClN6O2/c26-20-5-3-18(4-6-20)22-8-7-21(34-22)17-31-13-10-24-30-29-23(32(24)15-14-31)9-12-28-25(33)19-2-1-11-27-16-19/h1-8,11,16H,9-10,12-15,17H2,(H,28,33)
• InChIKey: AGZLHRMCAUWNAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.841566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50866055
• LogD (pH = 7.4): 1.267875
• Log P: 2.0453384
• 摩尔折射率: 132.005 cm^3
• 极化性: 50.596634 Å^3
• 极化表面积: 89.08 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: 7
• 质子供体: 1
• Log P: 2.26
• LOG S: -6.07
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7