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

• ChemBase编号: 819514
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C(=O)c1ccncc1)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccncc1
• InChI: InChI=1S/C19H23N5O2/c25-18(21-15-2-3-15)5-4-16-12-17-13-23(10-1-11-24(17)22-16)19(26)14-6-8-20-9-7-14/h6-9,12,15H,1-5,10-11,13H2,(H,21,25)
• InChIKey: TUSSYHXOZNQPIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(pyridine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(pyridine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-cyclopropyl-3-(5-isonicotinoyl-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: 15.211155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14997835
• LogD (pH = 7.4): -0.14717014
• Log P: -0.14713418
• 摩尔折射率: 108.4777 cm^3
• 极化性: 36.851704 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.68
• LOG S: -1.65
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5