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

• ChemBase编号: 348025
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12c(nn(c1CCN(C2)CC(=O)N(CC)CC)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)CC(=O)N(CC)CC)CC1CC1
• InChI: InChI=1S/C19H31N5O2/c1-4-20-19(26)18-15-12-22(13-17(25)23(5-2)6-3)10-9-16(15)24(21-18)11-14-7-8-14/h14H,4-13H2,1-3H3,(H,20,26)
• InChIKey: NIYOKPWZBZMYOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(diethylcarbamoyl)methyl]-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[(diethylcarbamoyl)methyl]-N-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[2-(diethylamino)-2-oxoethyl]-N-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.118069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21869457
• LogD (pH = 7.4): 0.48047325
• Log P: 0.50325143
• 摩尔折射率: 114.2927 cm^3
• 极化性: 38.734436 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.15
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5