N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1,4-dithiepan-6-amine

• ChemBase编号: 466267
• 分子式: C14H23N3S2
• 平均质量: 297.48252
• 单一同位素质量: 297.13333975
• SMILES: n1[nH]c2c(c1CNC1CSCCSC1)CCCCC2
• Canonical SMILES: C1CSCC(CS1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C14H23N3S2/c1-2-4-12-13(5-3-1)16-17-14(12)8-15-11-9-18-6-7-19-10-11/h11,15H,1-10H2,(H,16,17)
• InChIKey: GOHAMLGBTSEEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1,4-dithiepan-6-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1,4-dithiepan-6-amine
• 别名: 1,4-dithiepan-6-yl(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 15.423738
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.1559859
• LogD (pH = 7.4): 1.8845369
• Log P: 2.5317767
• 摩尔折射率: 86.9453 cm^3
• 极化性: 33.425713 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: 2.67
• LOG S: -2.64
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 3