N-(furan-2-ylmethyl)-2-[(2-methylpyrrolidin-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 850083
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12n(nc(c1)CN1C(CCC1)C)CCCN(C(=O)NCc1occc1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CN1CCCC1C)NCc1ccco1
• InChI: InChI=1S/C19H27N5O2/c1-15-5-2-7-22(15)13-16-11-17-14-23(8-4-9-24(17)21-16)19(25)20-12-18-6-3-10-26-18/h3,6,10-11,15H,2,4-5,7-9,12-14H2,1H3,(H,20,25)
• InChIKey: VCOOQZSGLGXCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-[(2-methylpyrrolidin-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-[(2-methylpyrrolidin-1-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N-(2-furylmethyl)-2-[(2-methyl-1-pyrrolidinyl)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.284327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3828685
• LogD (pH = 7.4): 0.34881708
• Log P: 0.89792436
• 摩尔折射率: 111.1064 cm^3
• 极化性: 38.112186 Å^3
• 极化表面积: 66.54 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.49
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 4