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

• ChemBase编号: 581671
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C(=O)c1ccc(cc1)C)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H26N4O2/c1-15-3-5-16(6-4-15)21(27)24-11-2-12-25-19(14-24)13-18(23-25)9-10-20(26)22-17-7-8-17/h3-6,13,17H,2,7-12,14H2,1H3,(H,22,26)
• InChIKey: YJUNZFWBGOORTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.04
• LOG S: -3.22
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 115.6758 cm^3
• 极化性: 39.493237 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.245397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5839103
• LogD (pH = 7.4): 1.583959
• Log P: 1.5839596