1-(2-aminoethyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 580427
• 分子式: C15H22N8O2
• 平均质量: 346.38758
• 单一同位素质量: 346.18657198
• SMILES: c1(nnn(c1)CCN)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H22N8O2/c1-21-14(24)6-12(8-18-21)22-4-2-11(9-22)7-17-15(25)13-10-23(5-3-16)20-19-13/h6,8,10-11H,2-5,7,9,16H2,1H3,(H,17,25)
• InChIKey: RHPYPBDFQIYVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.729587
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.819997
• LogD (pH = 7.4): -3.9918933
• Log P: -1.8200352
• 摩尔折射率: 105.0043 cm^3
• 极化性: 34.125454 Å^3
• 极化表面积: 121.74 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: 6
• 质子供体: 2
• Log P: -2.85
• LOG S: -0.6
• 极化表面积: 123.96 Å^2
• 可自由旋转的化学键: 6