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

• ChemBase编号: 337822
• 分子式: C19H23F2N5O
• 平均质量: 375.4156264
• 单一同位素质量: 375.18706682
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)F)F)CC2)C(NC(=O)C1CC1)C
• Canonical SMILES: O=C(C1CC1)NC(c1nnc2n1CCN(CC2)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H23F2N5O/c1-12(22-19(27)14-3-4-14)18-24-23-17-6-7-25(8-9-26(17)18)11-13-2-5-15(20)16(21)10-13/h2,5,10,12,14H,3-4,6-9,11H2,1H3,(H,22,27)
• InChIKey: NXBZYGRBSALRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide
• 别名: N-{1-[7-(3,4-difluorobenzyl)-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: 12.716722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7128381
• LogD (pH = 7.4): 1.0204659
• Log P: 1.5742701
• 摩尔折射率: 98.9085 cm^3
• 极化性: 36.640987 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.81
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5