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

• ChemBase编号: 344455
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)C(C)C)C(NC(=O)C1CC1)C
• Canonical SMILES: O=C(C1CC1)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C22H31N5O/c1-15(2)18-6-4-17(5-7-18)14-26-11-10-20-24-25-21(27(20)13-12-26)16(3)23-22(28)19-8-9-19/h4-7,15-16,19H,8-14H2,1-3H3,(H,23,28)
• InChIKey: FWWWJNHJLAASTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[4-(propan-2-yl)phenyl]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-[(4-isopropylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide
• 别名: N-{1-[7-(4-isopropylbenzyl)-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: 13.018843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06603652
• LogD (pH = 7.4): 1.8304474
• Log P: 2.5338755
• 摩尔折射率: 112.6665 cm^3
• 极化性: 42.673367 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: 1.49
• LOG S: -4.27
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5