N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 829162
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C18H22N4O2/c1-22-9-8-15-14(11-22)17(21-20-15)18(23)19-10-13-7-6-12-4-2-3-5-16(12)24-13/h2-5,13H,6-11H2,1H3,(H,19,23)(H,20,21)/t13-/m1/s1
• InChIKey: LBJYQZOVQYNHFO-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.0211315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.049284715
• LogD (pH = 7.4): 1.4001673
• Log P: 1.5074682
• 摩尔折射率: 93.3217 cm^3
• 极化性: 34.897827 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.18
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3