N-cyclopropyl-5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 372926
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(nn2c(c1)CN(Cc1c(nc3c(c1)ccc(c3)C)O)CCC2)C(=O)NC1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1CCCn2c(C1)cc(n2)C(=O)NC1CC1)O
• InChI: InChI=1S/C22H25N5O2/c1-14-3-4-15-10-16(21(28)24-19(15)9-14)12-26-7-2-8-27-18(13-26)11-20(25-27)22(29)23-17-5-6-17/h3-4,9-11,17H,2,5-8,12-13H2,1H3,(H,23,29)(H,24,28)
• InChIKey: YVDWBTQHHBUXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.696683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8922063
• LogD (pH = 7.4): 2.4742403
• Log P: 2.763111
• 摩尔折射率: 122.9618 cm^3
• 极化性: 43.26748 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -4.03
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4