2-methyl-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 658763
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)c2c(nccc2)C)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(C1)CNC(=O)c1cccnc1C
• InChI: InChI=1S/C17H23N5O/c1-13-16(4-3-6-18-13)17(23)19-8-14-5-7-22(11-14)12-15-9-20-21(2)10-15/h3-4,6,9-10,14H,5,7-8,11-12H2,1-2H3,(H,19,23)
• InChIKey: AGZXFVNSAJEWNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 2-methyl-N-({1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: 2-methyl-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.249394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.535408
• LogD (pH = 7.4): -0.7216484
• Log P: 0.19798803
• 摩尔折射率: 101.553 cm^3
• 极化性: 34.038307 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.03
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5