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

• ChemBase编号: 785693
• 分子式: C17H21N9O2
• 平均质量: 383.40774
• 单一同位素质量: 383.18182096
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc2n(c1)nnn2)N(C)C
• InChI: InChI=1S/C17H21N9O2/c1-23(2)17(28)24-6-3-7-25-14(11-24)8-13(20-25)9-18-16(27)12-4-5-15-19-21-22-26(15)10-12/h4-5,8,10H,3,6-7,9,11H2,1-2H3,(H,18,27)
• InChIKey: HNNCEYFDOYXBQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({[1,2,3,4]tetrazolo[1,5-a]pyridin-6-ylformamido}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-({[1,2,3,4]tetrazolo[1,5-a]pyridin-6-ylformamido}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)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: 13.388931
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7984409
• LogD (pH = 7.4): -0.7984131
• Log P: -0.7984124
• 摩尔折射率: 125.1776 cm^3
• 极化性: 37.23697 Å^3
• 极化表面积: 113.55 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: 6
• 质子供体: 1
• Log P: -1.06
• LOG S: -2.4
• 极化表面积: 113.55 Å^2
• 可自由旋转的化学键: 3