N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 758758
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c([nH]n1)CCN(C2)CC1Cc2c(OCC1)cccc2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CN(CC2)CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C20H26N4O2/c1-23(2)20(25)19-16-13-24(9-7-17(16)21-22-19)12-14-8-10-26-18-6-4-3-5-15(18)11-14/h3-6,14H,7-13H2,1-2H3,(H,21,22)
• InChIKey: LRHIZGKXTIVJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.951473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84443504
• LogD (pH = 7.4): 0.9281418
• Log P: 1.7104379
• 摩尔折射率: 103.2572 cm^3
• 极化性: 38.576363 Å^3
• 极化表面积: 61.46 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: 0.95
• LOG S: -2.6
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3