2-ethyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 340833
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n12c(c(cn1)CNC(=O)C1N(Cc3c(C1)cccc3)CC)cccc2
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C20H22N4O/c1-2-23-14-16-8-4-3-7-15(16)11-19(23)20(25)21-12-17-13-22-24-10-6-5-9-18(17)24/h3-10,13,19H,2,11-12,14H2,1H3,(H,21,25)
• InChIKey: VUHZETOKTVJJMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-ethyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-ethyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.130989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9524592
• LogD (pH = 7.4): 2.452692
• Log P: 2.6724224
• 摩尔折射率: 109.7402 cm^3
• 极化性: 38.44821 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.73
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4