{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({3-[5-(pyrrolidin-1-yl)pyridazin-3-yl]phenyl}methyl)amine

• ChemBase编号: 794685
• 分子式: C19H24N8S
• 平均质量: 396.51246
• 单一同位素质量: 396.18446381
• SMILES: c1(n(nnn1)C)SCCNCc1cc(c2cc(N3CCCC3)cnn2)ccc1
• Canonical SMILES: Cn1nnnc1SCCNCc1cccc(c1)c1nncc(c1)N1CCCC1
• InChI: InChI=1S/C19H24N8S/c1-26-19(23-24-25-26)28-10-7-20-13-15-5-4-6-16(11-15)18-12-17(14-21-22-18)27-8-2-3-9-27/h4-6,11-12,14,20H,2-3,7-10,13H2,1H3
• InChIKey: CSUPZEYECPRAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({3-[5-(pyrrolidin-1-yl)pyridazin-3-yl]phenyl}methyl)amine
• IUPAC传统名: {2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({3-[5-(pyrrolidin-1-yl)pyridazin-3-yl]phenyl}methyl)amine
• 别名: 2-[(1-methyl-1H-tetrazol-5-yl)thio]-N-{3-[5-(1-pyrrolidinyl)-3-pyridazinyl]benzyl}ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4762169
• LogD (pH = 7.4): 0.41256496
• Log P: 2.1150377
• 摩尔折射率: 127.7472 cm^3
• 极化性: 43.808826 Å^3
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.31
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 8