N,N-dimethyl-2-{[(5-methyl-1,3-benzoxazol-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 823385
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12n(nc(c1)CNc1nc3c(o1)ccc(c3)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H24N6O2/c1-13-5-6-17-16(9-13)21-18(27-17)20-11-14-10-15-12-24(19(26)23(2)3)7-4-8-25(15)22-14/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,20,21)
• InChIKey: RTMTVKHFOALOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[(5-methyl-1,3-benzoxazol-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[(5-methyl-1,3-benzoxazol-2-yl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(5-methyl-1,3-benzoxazol-2-yl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.146687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3145683
• LogD (pH = 7.4): 1.3145784
• Log P: 1.3146536
• 摩尔折射率: 114.4831 cm^3
• 极化性: 39.4698 Å^3
• 极化表面积: 79.43 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.55
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 3