N-cyclopropyl-6-(dimethylamino)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 627623
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(ncc(c1)CN(C(=O)c1cnc(N(C)C)cc1)C1CC1)c1ccccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)c1ccccc1)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H23N5O/c1-24(2)20-11-8-17(13-22-20)21(27)25(18-9-10-18)14-16-12-23-26(15-16)19-6-4-3-5-7-19/h3-8,11-13,15,18H,9-10,14H2,1-2H3
• InChIKey: TZYXVOMBEFWUIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-(dimethylamino)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-6-(dimethylamino)-N-[(1-phenylpyrazol-4-yl)methyl]pyridine-3-carboxamide
• 别名: N-cyclopropyl-6-(dimethylamino)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9319947
• LogD (pH = 7.4): 3.0304992
• Log P: 3.0319233
• 摩尔折射率: 107.7005 cm^3
• 极化性: 40.391647 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.8
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6