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

• ChemBase编号: 639163
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1nc(COC)ccc1
• Canonical SMILES: COCc1cccc(n1)C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H24N4O2/c1-13-9-14(2)22(21-13)12-18(7-8-18)11-19-17(23)16-6-4-5-15(20-16)10-24-3/h4-6,9H,7-8,10-12H2,1-3H3,(H,19,23)
• InChIKey: VIULVYIQPZWMCE-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-(methoxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-6-(methoxymethyl)pyridine-2-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-(methoxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.465398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.298386
• LogD (pH = 7.4): 1.3013718
• Log P: 1.3014101
• 摩尔折射率: 103.1052 cm^3
• 极化性: 35.05456 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.5
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7