N-cyclopentyl-3-[5-(cyclopentylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase编号: 486724
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCCN(C2)CC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CCC2)CC1CCCC1
• InChI: InChI=1S/C21H34N4O/c26-21(22-18-8-3-4-9-18)11-10-19-14-20-16-24(12-5-13-25(20)23-19)15-17-6-1-2-7-17/h14,17-18H,1-13,15-16H2,(H,22,26)
• InChIKey: MKMKFVUJHXQXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[5-(cyclopentylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[5-(cyclopentylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-cyclopentyl-3-[5-(cyclopentylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.57503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22349201
• LogD (pH = 7.4): 1.543825
• Log P: 2.5483215
• 摩尔折射率: 116.0389 cm^3
• 极化性: 40.747326 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6