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

• ChemBase编号: 615699
• 分子式: C16H24F3N5O
• 平均质量: 359.3898696
• 单一同位素质量: 359.19329507
• SMILES: C1(C(=O)NC(c2n3c(nn2)CCNCC3)CC(C)C)(C(F)(F)F)CC1
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)C1(CC1)C(F)(F)F)C
• InChI: InChI=1S/C16H24F3N5O/c1-10(2)9-11(21-14(25)15(4-5-15)16(17,18)19)13-23-22-12-3-6-20-7-8-24(12)13/h10-11,20H,3-9H2,1-2H3,(H,21,25)
• InChIKey: HOPCZJUQWKRHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-1-(trifluoromethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-1-(trifluoromethyl)cyclopropane-1-carboxamide
• 别名: N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1-(trifluoromethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.4164295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6423095
• LogD (pH = 7.4): -0.13938178
• Log P: 0.7287133
• 摩尔折射率: 87.6755 cm^3
• 极化性: 32.533596 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.4
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5