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

• ChemBase编号: 398414
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OC)ccc1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)OC)CC1CC1
• InChI: InChI=1S/C21H28N4O2/c1-3-22-21(26)20-18-14-24(12-16-5-4-6-17(11-16)27-2)10-9-19(18)25(23-20)13-15-7-8-15/h4-6,11,15H,3,7-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: WYHBQZABOKWEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-(3-methoxybenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81412256
• LogD (pH = 7.4): 2.116116
• Log P: 2.2380445
• 摩尔折射率: 118.1711 cm^3
• 极化性: 40.408512 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5