N-(2-{7-[(2-chloro-6-fluorophenyl)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: 622358
• 分子式: C20H21ClFN5O2
• 平均质量: 417.8644432
• 单一同位素质量: 417.13678084
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(Cc1c(F)cccc1Cl)CC2
• Canonical SMILES: O=C(c1ccco1)NCCc1nnc2n1CCN(CC2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H21ClFN5O2/c21-15-3-1-4-16(22)14(15)13-26-9-7-19-25-24-18(27(19)11-10-26)6-8-23-20(28)17-5-2-12-29-17/h1-5,12H,6-11,13H2,(H,23,28)
• InChIKey: FOMRYAWZPAEPSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2-chloro-6-fluorophenyl)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-(2-{7-[(2-chloro-6-fluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide
• 别名: N-{2-[7-(2-chloro-6-fluorobenzyl)-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: 14.024201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37460062
• LogD (pH = 7.4): 1.3400637
• Log P: 1.8384862
• 摩尔折射率: 109.3646 cm^3
• 极化性: 40.33078 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: 1.06
• LOG S: -4.53
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6