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

• ChemBase编号: 534082
• 分子式: C26H27N5O
• 平均质量: 425.52548
• 单一同位素质量: 425.22156051
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1c2c(ncc1)cccc2)C(=O)N(C)C
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C26H27N5O/c1-29(2)26(32)25-22-18-30(17-20-12-14-27-23-11-7-6-10-21(20)23)15-13-24(22)31(28-25)16-19-8-4-3-5-9-19/h3-12,14H,13,15-18H2,1-2H3
• InChIKey: SPVATOOAFCICIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.3641346
• 摩尔折射率: 138.4479 cm^3
• 极化性: 49.334812 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3996357
• LogD (pH = 7.4): 3.0262132

Provided by Chembridge

• Log P: 2.55
• LOG S: -4.31
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0