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

• ChemBase编号: 383224
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c12n(nc(c1)CNC(=O)CN(C1CCCC1)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CN(C1CCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-3-9-23-10-6-11-24-18(14-23)12-16(21-24)13-20-19(25)15-22(2)17-7-4-5-8-17/h12,17H,3-11,13-15H2,1-2H3,(H,20,25)
• InChIKey: AVMMQDIMHAJVIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.01381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.461552
• LogD (pH = 7.4): -0.964735
• Log P: 1.3025562
• 摩尔折射率: 112.7878 cm^3
• 极化性: 39.31789 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.04
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7