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

• ChemBase编号: 530791
• 分子式: C20H22ClN5O2
• 平均质量: 399.87398
• 单一同位素质量: 399.14620265
• SMILES: c1(n2c(nn1)CCN(Cc1c(Cl)cccc1)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: O=C(c1ccco1)NC(c1nnc2n1CCN(CC2)Cc1ccccc1Cl)C
• InChI: InChI=1S/C20H22ClN5O2/c1-14(22-20(27)17-7-4-12-28-17)19-24-23-18-8-9-25(10-11-26(18)19)13-15-5-2-3-6-16(15)21/h2-7,12,14H,8-11,13H2,1H3,(H,22,27)
• InChIKey: CGOYKGBIQYPGOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32031456
• LogD (pH = 7.4): 1.4257579
• Log P: 2.027536
• 摩尔折射率: 108.9427 cm^3
• 极化性: 40.591595 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.91
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5