N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 863779
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c2n(nc1)cccc2)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1cnn2c1cccc2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-22(20(25)18-13-21-24-11-6-5-9-19(18)24)14-16-10-12-23(15-16)17-7-3-2-4-8-17/h2-9,11,13,16H,10,12,14-15H2,1H3
• InChIKey: IKMDDAFHHOBLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6251664
• LogD (pH = 7.4): 2.774413
• Log P: 2.7766905
• 摩尔折射率: 110.9175 cm^3
• 极化性: 37.851532 Å^3
• 极化表面积: 40.85 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: 2
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.09
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4