1-(cyclopropylmethyl)-5-[(3-ethoxy-4-methoxyphenyl)methyl]-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 484028
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(c(cc1)OC)OCC)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1ccc(c(c1)OCC)OC)CC1CC1
• InChI: InChI=1S/C23H32N4O3/c1-4-24-23(28)22-18-15-26(11-10-19(18)27(25-22)14-16-6-7-16)13-17-8-9-20(29-3)21(12-17)30-5-2/h8-9,12,16H,4-7,10-11,13-15H2,1-3H3,(H,24,28)
• InChIKey: YMMUQBGGEYXMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(3-ethoxy-4-methoxyphenyl)methyl]-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[(3-ethoxy-4-methoxyphenyl)methyl]-N-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(3-ethoxy-4-methoxybenzyl)-N-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.118092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2659619
• LogD (pH = 7.4): 2.3671818
• Log P: 2.4371812
• 摩尔折射率: 129.3829 cm^3
• 极化性: 44.774185 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.9
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5