N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 865569
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(NC(=O)N2CCN(Cc3ncccc3)CCC2)n(nc(c1)C)CCC
• Canonical SMILES: CCCn1nc(cc1NC(=O)N1CCCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C19H28N6O/c1-3-9-25-18(14-16(2)22-25)21-19(26)24-11-6-10-23(12-13-24)15-17-7-4-5-8-20-17/h4-5,7-8,14H,3,6,9-13,15H2,1-2H3,(H,21,26)
• InChIKey: HYUPFDRNQMZJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(5-methyl-2-propylpyrazol-3-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.225869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16328986
• LogD (pH = 7.4): 1.2757677
• Log P: 1.3479663
• 摩尔折射率: 114.2609 cm^3
• 极化性: 39.05953 Å^3
• 极化表面积: 66.29 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: 1.32
• LOG S: -1.63
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5