N-methyl-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]thian-4-amine

• ChemBase编号: 620789
• 分子式: C14H25N3S
• 平均质量: 267.4334
• 单一同位素质量: 267.17691882
• SMILES: c1(c(n(nc1)CCC)C)CN(C1CCSCC1)C
• Canonical SMILES: CCCn1ncc(c1C)CN(C1CCSCC1)C
• InChI: InChI=1S/C14H25N3S/c1-4-7-17-12(2)13(10-15-17)11-16(3)14-5-8-18-9-6-14/h10,14H,4-9,11H2,1-3H3
• InChIKey: VAOISROIEJCEQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]thian-4-amine
• IUPAC传统名: N-methyl-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]thian-4-amine
• 别名: N-methyl-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.8846861
• LogD (pH = 7.4): 0.7442653
• Log P: 2.2740545
• 摩尔折射率: 92.3795 cm^3
• 极化性: 31.09436 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.31
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5