N-(1-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide

• ChemBase编号: 386692
• 分子式: C21H26ClN5O
• 平均质量: 399.91704
• 单一同位素质量: 399.18258816
• SMILES: c1(n2c(nn1)CCN(C/C(=C/c1ccccc1)/Cl)CC2)C(NC(=O)C1CC1)C
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CC1)C
• InChI: InChI=1S/C21H26ClN5O/c1-15(23-21(28)17-7-8-17)20-25-24-19-9-10-26(11-12-27(19)20)14-18(22)13-16-5-3-2-4-6-16/h2-6,13,15,17H,7-12,14H2,1H3,(H,23,28)/b18-13-
• InChIKey: XAQGDBQFSZBCMZ-AQTBWJFISA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-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-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide
• 别名: N-(1-{7-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-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: 12.407732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2437763
• LogD (pH = 7.4): 2.0998323
• Log P: 2.135545
• 摩尔折射率: 113.5105 cm^3
• 极化性: 42.579308 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.02
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6