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

• ChemBase编号: 498181
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(cn(nc1)CC)CN1CC(CNC(=O)c2c(ccnc2)C)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(C1)CNC(=O)c1cnccc1C
• InChI: InChI=1S/C18H25N5O/c1-3-23-13-16(9-21-23)12-22-7-5-15(11-22)8-20-18(24)17-10-19-6-4-14(17)2/h4,6,9-10,13,15H,3,5,7-8,11-12H2,1-2H3,(H,20,24)
• InChIKey: ZVRNDNRBWVUHLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.165791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.733046
• LogD (pH = 7.4): 0.08301541
• Log P: 0.9368472
• 摩尔折射率: 106.7513 cm^3
• 极化性: 35.876457 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: 0.8
• LOG S: -2.27
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6