N-cyclopropyl-5-(quinolin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 703050
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(nn2c(c1)CN(c1c3c(ncc1)cccc3)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)c1ccnc2c1cccc2)NC1CC1
• InChI: InChI=1S/C20H21N5O/c26-20(22-14-6-7-14)18-12-15-13-24(10-3-11-25(15)23-18)19-8-9-21-17-5-2-1-4-16(17)19/h1-2,4-5,8-9,12,14H,3,6-7,10-11,13H2,(H,22,26)
• InChIKey: BUZCAPNVEOVUAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81169236
• LogD (pH = 7.4): 1.5026207
• Log P: 2.1254447
• 摩尔折射率: 111.5121 cm^3
• 极化性: 38.668556 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.83
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3