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

• ChemBase编号: 359956
• 分子式: C20H24ClN5O3
• 平均质量: 417.88926
• 单一同位素质量: 417.15676733
• SMILES: n12c(nnc1CCN(C(=O)COc1c(cc(cc1)Cl)C)CC2)CNC(=O)C1CC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCn2c(CC1)nnc2CNC(=O)C1CC1
• InChI: InChI=1S/C20H24ClN5O3/c1-13-10-15(21)4-5-16(13)29-12-19(27)25-7-6-17-23-24-18(26(17)9-8-25)11-22-20(28)14-2-3-14/h4-5,10,14H,2-3,6-9,11-12H2,1H3,(H,22,28)
• InChIKey: RKCLKXSXZIDPBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.977139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8568369
• LogD (pH = 7.4): 0.85689116
• Log P: 0.8568929
• 摩尔折射率: 109.4485 cm^3
• 极化性: 41.460014 Å^3
• 极化表面积: 89.35 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: 0.35
• LOG S: -4.19
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6