N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,4-dithiepan-6-amine

• ChemBase编号: 587561
• 分子式: C12H19N3S2
• 平均质量: 269.42936
• 单一同位素质量: 269.10203962
• SMILES: n1[nH]c2c(c1CNC1CSCCSC1)CCC2
• Canonical SMILES: C1CSCC(CS1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C12H19N3S2/c1-2-10-11(3-1)14-15-12(10)6-13-9-7-16-4-5-17-8-9/h9,13H,1-8H2,(H,14,15)
• InChIKey: VFGSHDTZKMDHMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,4-dithiepan-6-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,4-dithiepan-6-amine
• 别名: 1,4-dithiepan-6-yl(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 15.418374
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.73295814
• LogD (pH = 7.4): 0.99557316
• Log P: 1.6426393
• 摩尔折射率: 77.7433 cm^3
• 极化性: 29.741367 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.55
• LOG S: -1.48
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 3