N-ethyl-2-{methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}pyridine-4-carboxamide

• ChemBase编号: 469652
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(ncc(c1)CN(c1cc(C(=O)NCC)ccn1)C)c1ccccc1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H21N5O/c1-3-20-19(25)16-9-10-21-18(11-16)23(2)13-15-12-22-24(14-15)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,20,25)
• InChIKey: QVOQUZTWHDRALH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-2-{methyl[(1-phenylpyrazol-4-yl)methyl]amino}pyridine-4-carboxamide
• 别名: N-ethyl-2-{methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.317191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6396513
• LogD (pH = 7.4): 2.69868
• Log P: 2.6994908
• 摩尔折射率: 100.3412 cm^3
• 极化性: 37.43693 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.7
• LOG S: -3.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6