2-(2,3-dihydro-1H-isoindol-2-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase编号: 672095
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12n(nc(c1)CNC(=O)CN1Cc3c(C1)cccc3)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H29N5O/c1-2-8-24-9-5-10-26-20(15-24)11-19(23-26)12-22-21(27)16-25-13-17-6-3-4-7-18(17)14-25/h3-4,6-7,11H,2,5,8-10,12-16H2,1H3,(H,22,27)
• InChIKey: JTSZXARYTNEQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-isoindol-2-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(1,3-dihydroisoindol-2-yl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-(1,3-dihydro-2H-isoindol-2-yl)-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.839969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1978095
• LogD (pH = 7.4): 0.2082198
• Log P: 1.4235548
• 摩尔折射率: 119.5418 cm^3
• 极化性: 41.541164 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.55
• LOG S: -3.2
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6