1-(cyclopropylmethyl)-N-ethyl-5-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 595541
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12c(nn(c1CCN(C2)CCN1CCOCC1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CCN1CCOCC1)CC2)CC1CC1
• InChI: InChI=1S/C19H31N5O2/c1-2-20-19(25)18-16-14-23(8-7-22-9-11-26-12-10-22)6-5-17(16)24(21-18)13-15-3-4-15/h15H,2-14H2,1H3,(H,20,25)
• InChIKey: SFOVHJDKVSJOSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.118187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.58724
• LogD (pH = 7.4): 0.08073382
• Log P: 0.4713868
• 摩尔折射率: 114.1889 cm^3
• 极化性: 39.010548 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.0
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6