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

• ChemBase编号: 754846
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(nn(c1)CC)C)CN1CC(CNC(=O)c2ccncc2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(C1)CNC(=O)c1ccncc1)C
• InChI: InChI=1S/C18H25N5O/c1-3-23-13-17(14(2)21-23)12-22-9-6-15(11-22)10-20-18(24)16-4-7-19-8-5-16/h4-5,7-8,13,15H,3,6,9-12H2,1-2H3,(H,20,24)
• InChIKey: KEIOANUTKKFCDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.170191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.241658
• LogD (pH = 7.4): -0.47381762
• Log P: 0.554796
• 摩尔折射率: 106.3016 cm^3
• 极化性: 35.873085 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.93
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6