N-[(5-{[3-(2-aminoethyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide

• ChemBase编号: 627079
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C22H31N5O/c23-9-8-17-4-1-5-18(12-17)15-26-10-3-11-27-21(16-26)13-20(25-27)14-24-22(28)19-6-2-7-19/h1,4-5,12-13,19H,2-3,6-11,14-16,23H2,(H,24,28)
• InChIKey: UDEGVFWRJXPSQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[3-(2-aminoethyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• IUPAC传统名: N-[(5-{[3-(2-aminoethyl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• 别名: N-({5-[3-(2-aminoethyl)benzyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.202537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4608016
• LogD (pH = 7.4): -1.1122864
• Log P: 1.5402931
• 摩尔折射率: 123.5142 cm^3
• 极化性: 43.309372 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.5
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7