N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 337690
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1cnc(n2cnnc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2ccc(nc2)n2cnnc2)CC1
• InChI: InChI=1S/C18H21N7O/c1-13-7-14(2)25(23-13)10-18(5-6-18)9-20-17(26)15-3-4-16(19-8-15)24-11-21-22-12-24/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,20,26)
• InChIKey: LCVHWOJKGZCPLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.410566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35204008
• LogD (pH = 7.4): 0.35543802
• Log P: 0.3554815
• 摩尔折射率: 120.9104 cm^3
• 极化性: 36.237312 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.32
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6