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

• ChemBase编号: 353972
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1c(cc(cc1C)C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1c(C)cc(cc1C)C
• InChI: InChI=1S/C23H32N4O/c1-16-10-17(2)22(18(3)11-16)15-26-8-5-9-27-21(14-26)12-20(25-27)13-24-23(28)19-6-4-7-19/h10-12,19H,4-9,13-15H2,1-3H3,(H,24,28)
• InChIKey: DMSNXFHDVASVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2,4,6-trimethylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(2,4,6-trimethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(mesitylmethyl)-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: 14.084599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6690704
• LogD (pH = 7.4): 3.3087902
• Log P: 3.6661277
• 摩尔折射率: 125.4094 cm^3
• 极化性: 43.472954 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5